8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid

C25H21ClN6O3 — CID 69080638

IUPAC8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c(NCCc4cc5cccc(Cl)c5c(C(=O)O)n4)ncnc32)cc1
InChIInChI=1S/C25H21ClN6O3/c1-35-18-7-5-15(6-8-18)12-32-14-30-22-23(28-13-29-24(22)32)27-10-9-17-11-16-3-2-4-19(26)20(16)21(31-17)25(33)34/h2-8,11,13-14H,9-10,12H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyWTUOLNGAVVARBI-UHFFFAOYSA-N
MW488.94 g/mol
LogP4.44
Rot. Bonds8

About 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid

8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid (PubChem CID 69080638) has the molecular formula C25H21ClN6O3 and a molecular weight of 488.94 g/mol. Its IUPAC name is 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid
PubChem CID69080638
Molecular FormulaC25H21ClN6O3
Molecular Weight488.94 g/mol
Exact Mass488.14
IUPAC Name8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c(NCCc4cc5cccc(Cl)c5c(C(=O)O)n4)ncnc32)cc1
InChIInChI=1S/C25H21ClN6O3/c1-35-18-7-5-15(6-8-18)12-32-14-30-22-23(28-13-29-24(22)32)27-10-9-17-11-16-3-2-4-19(26)20(16)21(31-17)25(33)34/h2-8,11,13-14H,9-10,12H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyWTUOLNGAVVARBI-UHFFFAOYSA-N
XLogP4.44
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid?
The IUPAC name of 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid (CID 69080638) is 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid.
What is the SMILES notation for 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid?
The canonical SMILES for 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid is COc1ccc(Cn2cnc3c(NCCc4cc5cccc(Cl)c5c(C(=O)O)n4)ncnc32)cc1.
What is the InChIKey of 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid?
The InChIKey is WTUOLNGAVVARBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3/c1-35-18-7-5-15(6-8-18)12-32-14-30-22-23(28-13-29-24(22)32)27-10-9-17-11-16-3-2-4-19(26)20(16)21(31-17)25(33)34/h2-8,11,13-14H,9-10,12H2,1H3,(H,33,34)(H,27,28,29).
What are the key properties of 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid?
8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid has a molecular weight of 488.94 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[2-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid is sourced from PubChem (CID 69080638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).