(4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C17H15N5O2 — CID 27878196

IUPAC(4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCCC2=C1[C@H](c1nc3ccccc3[nH]1)c1c([nH][nH]c1=O)N2
InChIInChI=1S/C17H15N5O2/c23-11-7-3-6-10-12(11)13(14-16(20-10)21-22-17(14)24)15-18-8-4-1-2-5-9(8)19-15/h1-2,4-5,13H,3,6-7H2,(H,18,19)(H3,20,21,22,24)/t13-/m0/s1
InChIKeyKYTKCNNUZMAXOM-ZDUSSCGKSA-N
MW321.34 g/mol
LogP2.14
Rot. Bonds1

About (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

(4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 27878196) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID27878196
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name(4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESO=C1CCCC2=C1[C@H](c1nc3ccccc3[nH]1)c1c([nH][nH]c1=O)N2
InChIInChI=1S/C17H15N5O2/c23-11-7-3-6-10-12(11)13(14-16(20-10)21-22-17(14)24)15-18-8-4-1-2-5-9(8)19-15/h1-2,4-5,13H,3,6-7H2,(H,18,19)(H3,20,21,22,24)/t13-/m0/s1
InChIKeyKYTKCNNUZMAXOM-ZDUSSCGKSA-N
XLogP2.14
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione with MolForge

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Related Compounds

(4R)-4-[2-(trifluoromethyl)phenyl]-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878423
(4R)-4-(3-chlorophenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878182
(5R)-5-(2,3-dichlorophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 27881055
(5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7273119
3-(1H-benzimidazol-2-yl)cyclohexan-1-one
CID 142693354
ethyl (4R)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721479
dimethyl 4-(1H-benzimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 685415
(4S)-4-(1H-benzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 40500171
3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
5-naphthalen-1-yl-2-piperidin-1-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135659234
4-(2-fluorophenyl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 4662812
2-amino-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135930675

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 27878196) is (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is O=C1CCCC2=C1[C@H](c1nc3ccccc3[nH]1)c1c([nH][nH]c1=O)N2.
What is the InChIKey of (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is KYTKCNNUZMAXOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15N5O2/c23-11-7-3-6-10-12(11)13(14-16(20-10)21-22-17(14)24)15-18-8-4-1-2-5-9(8)19-15/h1-2,4-5,13H,3,6-7H2,(H,18,19)(H3,20,21,22,24)/t13-/m0/s1.
What are the key properties of (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 321.34 g/mol, XLogP of 2.14, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1H-benzimidazol-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 27878196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).