8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one

C23H22N6O — CID 126698384

IUPAC8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one
SMILESCC1=C2C(=O)N(c3ccccc3)C([C@H](C)Nc3ncnc4nc[nH]c34)=CC2CC=C1
InChIInChI=1S/C23H22N6O/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/h3-7,9-13,15-16H,8H2,1-2H3,(H2,24,25,26,27,28)/t15-,16?/m0/s1
InChIKeyUICBWKQWWDEIEF-VYRBHSGPSA-N
MW398.47 g/mol
LogP3.98
Rot. Bonds4

About 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one

8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one (PubChem CID 126698384) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one
PubChem CID126698384
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one
SMILESCC1=C2C(=O)N(c3ccccc3)C([C@H](C)Nc3ncnc4nc[nH]c34)=CC2CC=C1
InChIInChI=1S/C23H22N6O/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/h3-7,9-13,15-16H,8H2,1-2H3,(H2,24,25,26,27,28)/t15-,16?/m0/s1
InChIKeyUICBWKQWWDEIEF-VYRBHSGPSA-N
XLogP3.98
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one with MolForge

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Related Compounds

N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,2-a][1,3,5]triazin-4-one
CID 70922429
2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
CID 136602511
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564
3-[(1S)-1-phenylethyl]-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70979544
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one
CID 90064115
2-[1-(7H-purin-6-ylamino)ethyl]-3-pyridin-2-ylpyrrolo[1,2-a][1,3,5]triazin-4-one
CID 70922260
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
(1S)-8-ethenyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinoline-1-carbaldehyde
CID 174676117
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine
CID 123434309
8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 54673225

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one?
The IUPAC name of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one (CID 126698384) is 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one?
The canonical SMILES for 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one is CC1=C2C(=O)N(c3ccccc3)C([C@H](C)Nc3ncnc4nc[nH]c34)=CC2CC=C1.
What is the InChIKey of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one?
The InChIKey is UICBWKQWWDEIEF-VYRBHSGPSA-N. The full InChI is InChI=1S/C23H22N6O/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/h3-7,9-13,15-16H,8H2,1-2H3,(H2,24,25,26,27,28)/t15-,16?/m0/s1.
What are the key properties of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one?
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one has a molecular weight of 398.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]-4a,5-dihydroisoquinolin-1-one is sourced from PubChem (CID 126698384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).