(5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile

C25H24N6 — CID 8006525

IUPAC(5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3[nH]1)[C@@H]1CCCCN21
InChIInChI=1S/C25H24N6/c1-17-19-15-25(16-26,24-27-20-11-5-6-12-21(20)28-24)22-13-7-8-14-30(22)23(19)31(29-17)18-9-3-2-4-10-18/h2-6,9-12,22H,7-8,13-15H2,1H3,(H,27,28)/t22-,25+/m0/s1
InChIKeyWLMYTEBZMUDKGB-WIOPSUGQSA-N
MW408.51 g/mol
LogP4.43
Rot. Bonds2

About (5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile

(5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile (PubChem CID 8006525) has the molecular formula C25H24N6 and a molecular weight of 408.51 g/mol. Its IUPAC name is (5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile.

Molecular Properties

Compound Name(5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
PubChem CID8006525
Molecular FormulaC25H24N6
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name(5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3[nH]1)[C@@H]1CCCCN21
InChIInChI=1S/C25H24N6/c1-17-19-15-25(16-26,24-27-20-11-5-6-12-21(20)28-24)22-13-7-8-14-30(22)23(19)31(29-17)18-9-3-2-4-10-18/h2-6,9-12,22H,7-8,13-15H2,1H3,(H,27,28)/t22-,25+/m0/s1
InChIKeyWLMYTEBZMUDKGB-WIOPSUGQSA-N
XLogP4.43
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile
CID 2470254
(5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
CID 98301237
(5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione
CID 7999483
(4aR,5R)-5-(1,3-benzothiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 7777130
4-[1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
CID 135876898
4-[(4R)-1-(1H-benzimidazol-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoic acid
CID 136793653
N-cyclooctyl-1H-benzimidazol-2-amine
CID 46784683
2-(1-methylcyclooctyl)-1H-benzimidazole
CID 173176716
4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 4782707
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 4573901
(3aR,4S)-4-(5-methyl-1,3-thiazol-2-yl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4-carbonitrile
CID 40730381
3-[(2R)-2-ethylpiperidin-1-yl]-1H-quinoxalin-2-one
CID 95563134

Frequently Asked Questions

What is the IUPAC name of (5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile?
The IUPAC name of (5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile (CID 8006525) is (5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile.
What is the SMILES notation for (5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile?
The canonical SMILES for (5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc3ccccc3[nH]1)[C@@H]1CCCCN21.
What is the InChIKey of (5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile?
The InChIKey is WLMYTEBZMUDKGB-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H24N6/c1-17-19-15-25(16-26,24-27-20-11-5-6-12-21(20)28-24)22-13-7-8-14-30(22)23(19)31(29-17)18-9-3-2-4-10-18/h2-6,9-12,22H,7-8,13-15H2,1H3,(H,27,28)/t22-,25+/m0/s1.
What are the key properties of (5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile?
(5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile has a molecular weight of 408.51 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile is sourced from PubChem (CID 8006525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).