1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid

C25H24ClN3O4 — CID 123426541

IUPAC1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC1CC(CC2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)C2C(=O)O)=CC(Cl)=N1
InChIInChI=1S/C25H24ClN3O4/c1-15-12-16(14-20(26)27-15)13-19-22(24(31)32)29(23(19)30)25(33)28-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-15,19,21-22H,12-13H2,1H3,(H,28,33)(H,31,32)
InChIKeyJTBVRXFQBZONOV-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.14
Rot. Bonds6

About 1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid

1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 123426541) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID123426541
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCC1CC(CC2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)C2C(=O)O)=CC(Cl)=N1
InChIInChI=1S/C25H24ClN3O4/c1-15-12-16(14-20(26)27-15)13-19-22(24(31)32)29(23(19)30)25(33)28-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-15,19,21-22H,12-13H2,1H3,(H,28,33)(H,31,32)
InChIKeyJTBVRXFQBZONOV-UHFFFAOYSA-N
XLogP4.14
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid 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-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of 1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid (CID 123426541) is 1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for 1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for 1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid is CC1CC(CC2C(=O)N(C(=O)NC(c3ccccc3)c3ccccc3)C2C(=O)O)=CC(Cl)=N1.
What is the InChIKey of 1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is JTBVRXFQBZONOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-15-12-16(14-20(26)27-15)13-19-22(24(31)32)29(23(19)30)25(33)28-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14-15,19,21-22H,12-13H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid?
1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 465.94 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylcarbamoyl)-3-[(6-chloro-2-methyl-2,3-dihydropyridin-4-yl)methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 123426541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).