(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile

C21H18N4O — CID 67987949

IUPAC(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)C[C@H]1[C@@H]2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H18N4O/c22-11-13-3-5-16-15(8-13)10-20-17(16)2-1-7-25(20)21(26)14-4-6-18-19(9-14)24-12-23-18/h3-6,8-9,12,17,20H,1-2,7,10H2,(H,23,24)/t17-,20+/m1/s1
InChIKeyAQRSRWQZGJYGAF-XLIONFOSSA-N
MW342.40 g/mol
LogP3.38
Rot. Bonds1

About (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile

(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile (PubChem CID 67987949) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile.

Molecular Properties

Compound Name(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
PubChem CID67987949
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)C[C@H]1[C@@H]2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H18N4O/c22-11-13-3-5-16-15(8-13)10-20-17(16)2-1-7-25(20)21(26)14-4-6-18-19(9-14)24-12-23-18/h3-6,8-9,12,17,20H,1-2,7,10H2,(H,23,24)/t17-,20+/m1/s1
InChIKeyAQRSRWQZGJYGAF-XLIONFOSSA-N
XLogP3.38
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carbonitrile
CID 91663492
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile;hydrochloride
CID 67223418
methyl (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylate
CID 67223493
[(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
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
CID 67223016
N-[(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-7-yl]methanesulfonamide
CID 67223326
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602
[(4aR,9aS)-6-(oxan-4-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 67969113
3H-benzimidazol-5-yl-[6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]methanone
CID 67224289
3H-benzimidazol-5-yl-(7-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-3-yl)methanone
CID 67346152

Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile?
The IUPAC name of (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile (CID 67987949) is (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile.
What is the SMILES notation for (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile?
The canonical SMILES for (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile is N#Cc1ccc2c(c1)C[C@H]1[C@@H]2CCCN1C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile?
The InChIKey is AQRSRWQZGJYGAF-XLIONFOSSA-N. The full InChI is InChI=1S/C21H18N4O/c22-11-13-3-5-16-15(8-13)10-20-17(16)2-1-7-25(20)21(26)14-4-6-18-19(9-14)24-12-23-18/h3-6,8-9,12,17,20H,1-2,7,10H2,(H,23,24)/t17-,20+/m1/s1.
What are the key properties of (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile?
(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile is sourced from PubChem (CID 67987949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).