1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide

C27H30N4O2 — CID 91925217

IUPAC1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
SMILESCn1c(CCNC(=O)C23CCCC=C2N(Cc2ccccc2)C(=O)CC3)nc2ccccc21
InChIInChI=1S/C27H30N4O2/c1-30-22-12-6-5-11-21(22)29-24(30)15-18-28-26(33)27-16-8-7-13-23(27)31(25(32)14-17-27)19-20-9-3-2-4-10-20/h2-6,9-13H,7-8,14-19H2,1H3,(H,28,33)
InChIKeyGPJIPSKQCMILTC-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.11
Rot. Bonds6

About 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide

1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide (PubChem CID 91925217) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
PubChem CID91925217
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide
SMILESCn1c(CCNC(=O)C23CCCC=C2N(Cc2ccccc2)C(=O)CC3)nc2ccccc21
InChIInChI=1S/C27H30N4O2/c1-30-22-12-6-5-11-21(22)29-24(30)15-18-28-26(33)27-16-8-7-13-23(27)31(25(32)14-17-27)19-20-9-3-2-4-10-20/h2-6,9-13H,7-8,14-19H2,1H3,(H,28,33)
InChIKeyGPJIPSKQCMILTC-UHFFFAOYSA-N
XLogP4.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-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 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide (CID 91925217) is 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide is Cn1c(CCNC(=O)C23CCCC=C2N(Cc2ccccc2)C(=O)CC3)nc2ccccc21.
What is the InChIKey of 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
The InChIKey is GPJIPSKQCMILTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-30-22-12-6-5-11-21(22)29-24(30)15-18-28-26(33)27-16-8-7-13-23(27)31(25(32)14-17-27)19-20-9-3-2-4-10-20/h2-6,9-13H,7-8,14-19H2,1H3,(H,28,33).
What are the key properties of 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide?
1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxamide is sourced from PubChem (CID 91925217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).