EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	KFNBBSMQNSQPPJ-UHFFFAOYSA-N
Smiles	O=C(OCCCCCOC(=O)CCN1CCC2=CC(OC)=C(OC)C=C2C1CC3=CC=C(OC)C(OC)=C3)CCN4CCC5=CC(OC)=C(OC)C=C5C4CC6=CC=C(OC)C(OC)=C6
InChI	InChI=1/C51H66N2O12/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3

InChI Key

KFNBBSMQNSQPPJ-UHFFFAOYSA-N

Smiles

O=C(OCCCCCOC(=O)CCN1CCC2=CC(OC)=C(OC)C=C2C1CC3=CC=C(OC)C(OC)=C3)CCN4CCC5=CC(OC)=C(OC)C=C5C4CC6=CC=C(OC)C(OC)=C6

InChI

InChI=1/C51H66N2O12/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3

Property Name	Value
Molecular Formula	C51H66N2O12
Molecular Weight	898.46
AlogP	7.78
Hydrogen Bond Acceptor	14.0
Number of Rotational Bond	24.0
Polar Surface Area	132.92
Heavy Atoms	65.0

Property Name

Value

Molecular Formula

C51H66N2O12

Molecular Weight

898.46

AlogP

7.78

Hydrogen Bond Acceptor

14.0

Number of Rotational Bond

24.0

Polar Surface Area

132.92

Heavy Atoms

65.0

Resources	Reference
CAS NUMBER	64228-77-9
NORMAN SUSDAT
PubChem	6454827

Resources

Reference

CAS NUMBER

64228-77-9

NORMAN SUSDAT

PubChem

6454827

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,5-PENTANEDIYL BIS[1-[(3,4-DIMETHOXYPHENYL)METHYL]-3,4-DIHYDRO-6,7-DIMETHOXY-1H-ISOQUINOLINE-2-PROPIONATE]

Structure

Physicochemical Descriptors

Cross References