2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C20H26N4O — CID 166596084

IUPAC2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCc1cccc(-c2cnc(CCC3NC(=O)C4CCCCC4N3)[nH]2)c1
InChIInChI=1S/C20H26N4O/c1-13-5-4-6-14(11-13)17-12-21-18(23-17)9-10-19-22-16-8-3-2-7-15(16)20(25)24-19/h4-6,11-12,15-16,19,22H,2-3,7-10H2,1H3,(H,21,23)(H,24,25)
InChIKeyWGKQCADACSYAMH-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.92
Rot. Bonds4

About 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 166596084) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID166596084
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCc1cccc(-c2cnc(CCC3NC(=O)C4CCCCC4N3)[nH]2)c1
InChIInChI=1S/C20H26N4O/c1-13-5-4-6-14(11-13)17-12-21-18(23-17)9-10-19-22-16-8-3-2-7-15(16)20(25)24-19/h4-6,11-12,15-16,19,22H,2-3,7-10H2,1H3,(H,21,23)(H,24,25)
InChIKeyWGKQCADACSYAMH-UHFFFAOYSA-N
XLogP2.92
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one 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

(3s)-1-{(2s)-2-Cyclohexyl-2-[(N-Methyl-L-Alanyl)amino]acetyl}-3-Methyl-N-(2-Pyrimidin-2-Ylphenyl)-L-Prolinamide
CID 42609700
4-((S)-2-amino-3-oxo-3-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-3,5-dimethylbenzamide
CID 10255149
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)piperidine-4-carboxamide
CID 16049824
N-[4-(1H-Imidazol-4-yl)-butyl]-3,3-di-pyridin-2-yl-propionamide
CID 23562989
CID 147338912
CID 147338912
(2S)-6-methyl-N-[(1S)-1-[5-(2-methyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 147833215
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(6-quinolyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506558
(2S)-6-methyl-N-[(1S)-1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506569
(2S)-N-[(1S)-1-[5-(2-ethylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506666
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(3-quinolyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506674
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506760

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 166596084) is 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is Cc1cccc(-c2cnc(CCC3NC(=O)C4CCCCC4N3)[nH]2)c1.
What is the InChIKey of 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is WGKQCADACSYAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-13-5-4-6-14(11-13)17-12-21-18(23-17)9-10-19-22-16-8-3-2-7-15(16)20(25)24-19/h4-6,11-12,15-16,19,22H,2-3,7-10H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 338.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(3-methylphenyl)-1H-imidazol-2-yl]ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 166596084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).