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

C25H21ClN6O3 — CID 68752668

IUPAC8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C(=O)O)n4)ncnc32)cc1
InChIInChI=1S/C25H21ClN6O3/c1-14(19-10-16-4-3-5-18(26)20(16)21(31-19)25(33)34)30-23-22-24(28-12-27-23)32(13-29-22)11-15-6-8-17(35-2)9-7-15/h3-10,12-14H,11H2,1-2H3,(H,33,34)(H,27,28,30)/t14-/m0/s1
InChIKeyQJLSEBBHHWXZAK-AWEZNQCLSA-N
MW488.94 g/mol
LogP4.96
Rot. Bonds7

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

8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid (PubChem CID 68752668) has the molecular formula C25H21ClN6O3 and a molecular weight of 488.94 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid
PubChem CID68752668
Molecular FormulaC25H21ClN6O3
Molecular Weight488.94 g/mol
Exact Mass488.14
IUPAC Name8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C(=O)O)n4)ncnc32)cc1
InChIInChI=1S/C25H21ClN6O3/c1-14(19-10-16-4-3-5-18(26)20(16)21(31-19)25(33)34)30-23-22-24(28-12-27-23)32(13-29-22)11-15-6-8-17(35-2)9-7-15/h3-10,12-14H,11H2,1-2H3,(H,33,34)(H,27,28,30)/t14-/m0/s1
InChIKeyQJLSEBBHHWXZAK-AWEZNQCLSA-N
XLogP4.96
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid?
The IUPAC name of 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid (CID 68752668) is 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid?
The canonical SMILES for 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C(=O)O)n4)ncnc32)cc1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid?
The InChIKey is QJLSEBBHHWXZAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21ClN6O3/c1-14(19-10-16-4-3-5-18(26)20(16)21(31-19)25(33)34)30-23-22-24(28-12-27-23)32(13-29-22)11-15-6-8-17(35-2)9-7-15/h3-10,12-14H,11H2,1-2H3,(H,33,34)(H,27,28,30)/t14-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid?
8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid has a molecular weight of 488.94 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]isoquinoline-1-carboxylic acid is sourced from PubChem (CID 68752668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).