8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C23H20N6O — CID 50905925

IUPAC8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H20N6O/c1-14-7-6-8-16-11-18(29(23(30)19(14)16)17-9-4-3-5-10-17)15(2)28-22-20-21(25-12-24-20)26-13-27-22/h3-13,15H,1-2H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyUMBOVTDDENNROQ-HNNXBMFYSA-N
MW396.45 g/mol
LogP4.14
Rot. Bonds4

About 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 50905925) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID50905925
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H20N6O/c1-14-7-6-8-16-11-18(29(23(30)19(14)16)17-9-4-3-5-10-17)15(2)28-22-20-21(25-12-24-20)26-13-27-22/h3-13,15H,1-2H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyUMBOVTDDENNROQ-HNNXBMFYSA-N
XLogP4.14
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one 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-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 50905925) is 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is UMBOVTDDENNROQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-14-7-6-8-16-11-18(29(23(30)19(14)16)17-9-4-3-5-10-17)15(2)28-22-20-21(25-12-24-20)26-13-27-22/h3-13,15H,1-2H3,(H2,24,25,26,27,28)/t15-/m0/s1.
What are the key properties of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 396.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 50905925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).