2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one

C22H19N7O — CID 59846323

IUPAC2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one
SMILESCc1nc(-n2cnc3ccccc32)nc2c1[nH]c(=O)n2[C@@H]1CCCc2ncccc21
InChIInChI=1S/C22H19N7O/c1-13-19-20(27-21(25-13)28-12-24-16-7-2-3-9-18(16)28)29(22(30)26-19)17-10-4-8-15-14(17)6-5-11-23-15/h2-3,5-7,9,11-12,17H,4,8,10H2,1H3,(H,26,30)/t17-/m1/s1
InChIKeyGDWNNIVBNFJUPW-QGZVFWFLSA-N
MW397.44 g/mol
LogP3.09
Rot. Bonds2

About 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one

2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one (PubChem CID 59846323) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one
PubChem CID59846323
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one
SMILESCc1nc(-n2cnc3ccccc32)nc2c1[nH]c(=O)n2[C@@H]1CCCc2ncccc21
InChIInChI=1S/C22H19N7O/c1-13-19-20(27-21(25-13)28-12-24-16-7-2-3-9-18(16)28)29(22(30)26-19)17-10-4-8-15-14(17)6-5-11-23-15/h2-3,5-7,9,11-12,17H,4,8,10H2,1H3,(H,26,30)/t17-/m1/s1
InChIKeyGDWNNIVBNFJUPW-QGZVFWFLSA-N
XLogP3.09
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one with MolForge

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Related Compounds

2-(benzimidazol-1-yl)-9-(1,2,3,4-tetrahydronaphthalen-1-yl)-7H-purin-8-one
CID 141158633
2-(benzimidazol-1-yl)-9-[(1R,4S)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 70798247
2-(benzimidazol-1-yl)-9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846304
2-(benzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 71218910
2-(6-fluorobenzimidazol-1-yl)-6-(hydroxymethyl)-9-(3,4,5,6-tetrahydro-2H-1-benzoxocin-6-yl)-7H-purin-8-one
CID 143654623
3-[8-oxo-9-[(5R)-5,6,7,8-tetrahydroquinoxalin-5-yl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 66970507
9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-imidazo[4,5-c]pyridin-1-yl-7H-purin-8-one
CID 59846357
2-(benzimidazol-1-yl)-9-[(1R,4R)-5,7-difluoro-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 59846348
9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
CID 24831987
6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 76625643
3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide
CID 70798249
3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798193

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one?
The IUPAC name of 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one (CID 59846323) is 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one.
What is the SMILES notation for 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one?
The canonical SMILES for 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one is Cc1nc(-n2cnc3ccccc32)nc2c1[nH]c(=O)n2[C@@H]1CCCc2ncccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one?
The InChIKey is GDWNNIVBNFJUPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19N7O/c1-13-19-20(27-21(25-13)28-12-24-16-7-2-3-9-18(16)28)29(22(30)26-19)17-10-4-8-15-14(17)6-5-11-23-15/h2-3,5-7,9,11-12,17H,4,8,10H2,1H3,(H,26,30)/t17-/m1/s1.
What are the key properties of 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one?
2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one has a molecular weight of 397.44 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-6-methyl-9-[(5R)-5,6,7,8-tetrahydroquinolin-5-yl]-7H-purin-8-one is sourced from PubChem (CID 59846323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).