(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid

C22H21N3O3 — CID 67223888

IUPAC(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid
SMILESO=C(O)c1cccc2c1[C@@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1CC2
InChIInChI=1S/C22H21N3O3/c26-21(14-6-8-17-18(11-14)24-12-23-17)25-10-2-5-15-19(25)9-7-13-3-1-4-16(20(13)15)22(27)28/h1,3-4,6,8,11-12,15,19H,2,5,7,9-10H2,(H,23,24)(H,27,28)/t15-,19-/m1/s1
InChIKeyYTGRGGUOGRMUKK-DNVCBOLYSA-N
MW375.43 g/mol
LogP3.60
Rot. Bonds2

About (4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid

(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid (PubChem CID 67223888) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid.

Molecular Properties

Compound Name(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid
PubChem CID67223888
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid
SMILESO=C(O)c1cccc2c1[C@@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1CC2
InChIInChI=1S/C22H21N3O3/c26-21(14-6-8-17-18(11-14)24-12-23-17)25-10-2-5-15-19(25)9-7-13-3-1-4-16(20(13)15)22(27)28/h1,3-4,6,8,11-12,15,19H,2,5,7,9-10H2,(H,23,24)(H,27,28)/t15-,19-/m1/s1
InChIKeyYTGRGGUOGRMUKK-DNVCBOLYSA-N
XLogP3.60
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aS,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 52933602
[(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
(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-carboxylic acid
CID 67223016
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carboxamide
CID 67224212
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)-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)pyrrolidine-2-carboxamide
CID 43582965
1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
CID 67223375
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,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

Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid?
The IUPAC name of (4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid (CID 67223888) is (4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid.
What is the SMILES notation for (4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid?
The canonical SMILES for (4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid is O=C(O)c1cccc2c1[C@@H]1CCCN(C(=O)c3ccc4nc[nH]c4c3)[C@@H]1CC2.
What is the InChIKey of (4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid?
The InChIKey is YTGRGGUOGRMUKK-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-21(14-6-8-17-18(11-14)24-12-23-17)25-10-2-5-15-19(25)9-7-13-3-1-4-16(20(13)15)22(27)28/h1,3-4,6,8,11-12,15,19H,2,5,7,9-10H2,(H,23,24)(H,27,28)/t15-,19-/m1/s1.
What are the key properties of (4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid?
(4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-10-carboxylic acid is sourced from PubChem (CID 67223888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).