(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile

C22H20N4O — CID 91663492

IUPAC(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile
SMILESN#Cc1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H20N4O/c23-12-14-3-6-17-15(10-14)5-8-21-18(17)2-1-9-26(21)22(27)16-4-7-19-20(11-16)25-13-24-19/h3-4,6-7,10-11,13,18,21H,1-2,5,8-9H2,(H,24,25)/t18?,21-/m0/s1
InChIKeyHOUWCYGIEOTKSI-ZYZRXSCRSA-N
MW356.43 g/mol
LogP3.77
Rot. Bonds1

About (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile

(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile (PubChem CID 91663492) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile.

Molecular Properties

Compound Name(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile
PubChem CID91663492
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile
SMILESN#Cc1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H20N4O/c23-12-14-3-6-17-15(10-14)5-8-21-18(17)2-1-9-26(21)22(27)16-4-7-19-20(11-16)25-13-24-19/h3-4,6-7,10-11,13,18,21H,1-2,5,8-9H2,(H,24,25)/t18?,21-/m0/s1
InChIKeyHOUWCYGIEOTKSI-ZYZRXSCRSA-N
XLogP3.77
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
CID 67987949
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile;hydrochloride
CID 67223418
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602
(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid
CID 67223888
[(4aR,9aS)-6-prop-1-ynyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 67224244
methyl (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylate
CID 67223493
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
N-[(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-7-yl]methanesulfonamide
CID 67223326
[(4aS)-10-(6-methylpyridazin-3-yl)oxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 91663511
(1R,13S)-10-(3H-benzimidazole-5-carbonyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
CID 143805302

Frequently Asked Questions

What is the IUPAC name of (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile?
The IUPAC name of (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile (CID 91663492) is (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile.
What is the SMILES notation for (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile?
The canonical SMILES for (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile is N#Cc1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile?
The InChIKey is HOUWCYGIEOTKSI-ZYZRXSCRSA-N. The full InChI is InChI=1S/C22H20N4O/c23-12-14-3-6-17-15(10-14)5-8-21-18(17)2-1-9-26(21)22(27)16-4-7-19-20(11-16)25-13-24-19/h3-4,6-7,10-11,13,18,21H,1-2,5,8-9H2,(H,24,25)/t18?,21-/m0/s1.
What are the key properties of (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile?
(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile is sourced from PubChem (CID 91663492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).