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

C22H22N4O2 — CID 91663487

IUPAC(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H22N4O2/c23-21(27)14-3-6-16-13(10-14)5-8-20-17(16)2-1-9-26(20)22(28)15-4-7-18-19(11-15)25-12-24-18/h3-4,6-7,10-12,17,20H,1-2,5,8-9H2,(H2,23,27)(H,24,25)/t17?,20-/m0/s1
InChIKeyAHSKOFYKTBZUIW-OZBJMMHXSA-N
MW374.44 g/mol
LogP3.00
Rot. Bonds2

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

(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide (PubChem CID 91663487) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide
PubChem CID91663487
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)CC[C@H]1C2CCCN1C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H22N4O2/c23-21(27)14-3-6-16-13(10-14)5-8-20-17(16)2-1-9-26(20)22(28)15-4-7-18-19(11-15)25-12-24-18/h3-4,6-7,10-12,17,20H,1-2,5,8-9H2,(H2,23,27)(H,24,25)/t17?,20-/m0/s1
InChIKeyAHSKOFYKTBZUIW-OZBJMMHXSA-N
XLogP3.00
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

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-carboxamide?
The IUPAC name of (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide (CID 91663487) is (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide.
What is the SMILES notation for (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide?
The canonical SMILES for (4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide is NC(=O)c1ccc2c(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-carboxamide?
The InChIKey is AHSKOFYKTBZUIW-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H22N4O2/c23-21(27)14-3-6-16-13(10-14)5-8-20-17(16)2-1-9-26(20)22(28)15-4-7-18-19(11-15)25-12-24-18/h3-4,6-7,10-12,17,20H,1-2,5,8-9H2,(H2,23,27)(H,24,25)/t17?,20-/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-carboxamide?
(4aS)-4-(3H-benzimidazole-5-carbonyl)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 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-carboxamide is sourced from PubChem (CID 91663487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).