(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid

C21H19N3O3 — CID 67223016

IUPAC(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1C2
InChIInChI=1S/C21H19N3O3/c25-20(13-5-6-17-18(9-13)23-11-22-17)24-7-1-2-15-16-8-14(21(26)27)4-3-12(16)10-19(15)24/h3-6,8-9,11,15,19H,1-2,7,10H2,(H,22,23)(H,26,27)/t15-,19+/m0/s1
InChIKeyVYOVVIHUSBRLIU-HNAYVOBHSA-N
MW361.40 g/mol
LogP3.21
Rot. Bonds2

About (4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid

(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid (PubChem CID 67223016) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
PubChem CID67223016
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1C2
InChIInChI=1S/C21H19N3O3/c25-20(13-5-6-17-18(9-13)23-11-22-17)24-7-1-2-15-16-8-14(21(26)27)4-3-12(16)10-19(15)24/h3-6,8-9,11,15,19H,1-2,7,10H2,(H,22,23)(H,26,27)/t15-,19+/m0/s1
InChIKeyVYOVVIHUSBRLIU-HNAYVOBHSA-N
XLogP3.21
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
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
[(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
3H-benzimidazol-5-yl-(7-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrol-3-yl)methanone
CID 67346152
3H-benzimidazol-5-yl-[6-(furan-3-yl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]methanone
CID 67224289
[(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
(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carbonitrile
CID 67987949
methyl (4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-7-carboxylate
CID 67223493
[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602
N-[(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-7-yl]methanesulfonamide
CID 67223326
(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid
CID 67223888

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid?
The IUPAC name of (4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid (CID 67223016) is (4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid.
What is the SMILES notation for (4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid?
The canonical SMILES for (4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid is O=C(O)c1ccc2c(c1)[C@@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1C2.
What is the InChIKey of (4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid?
The InChIKey is VYOVVIHUSBRLIU-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-20(13-5-6-17-18(9-13)23-11-22-17)24-7-1-2-15-16-8-14(21(26)27)4-3-12(16)10-19(15)24/h3-6,8-9,11,15,19H,1-2,7,10H2,(H,22,23)(H,26,27)/t15-,19+/m0/s1.
What are the key properties of (4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid?
(4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 67223016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).