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

C26H24N6O3 — CID 69097743

IUPAC3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(C(=O)O)c5c(C)n4)ncnc32)cc1
InChIInChI=1S/C26H24N6O3/c1-15(21-11-18-5-4-6-20(26(33)34)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(35-3)10-8-17/h4-11,13-15H,12H2,1-3H3,(H,33,34)(H,27,28,31)/t15-/m0/s1
InChIKeyIRVKCAAHDDLKFP-HNNXBMFYSA-N
MW468.52 g/mol
LogP4.61
Rot. Bonds7

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

3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid (PubChem CID 69097743) has the molecular formula C26H24N6O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid
PubChem CID69097743
Molecular FormulaC26H24N6O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(C(=O)O)c5c(C)n4)ncnc32)cc1
InChIInChI=1S/C26H24N6O3/c1-15(21-11-18-5-4-6-20(26(33)34)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(35-3)10-8-17/h4-11,13-15H,12H2,1-3H3,(H,33,34)(H,27,28,31)/t15-/m0/s1
InChIKeyIRVKCAAHDDLKFP-HNNXBMFYSA-N
XLogP4.61
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid?
The IUPAC name of 3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid (CID 69097743) is 3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid.
What is the SMILES notation for 3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid?
The canonical SMILES for 3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(C(=O)O)c5c(C)n4)ncnc32)cc1.
What is the InChIKey of 3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid?
The InChIKey is IRVKCAAHDDLKFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24N6O3/c1-15(21-11-18-5-4-6-20(26(33)34)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(35-3)10-8-17/h4-11,13-15H,12H2,1-3H3,(H,33,34)(H,27,28,31)/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid?
3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid has a molecular weight of 468.52 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]ethyl]-1-methylisoquinoline-8-carboxylic acid is sourced from PubChem (CID 69097743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).