1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C24H27N5O2 — CID 110123413

IUPAC1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ncc[nH]2)CC(Cc2ccccc2-c2ccncc2)C1=O
InChIInChI=1S/C24H27N5O2/c1-2-13-28-14-15-29(24(31)22-26-11-12-27-22)17-20(23(28)30)16-19-5-3-4-6-21(19)18-7-9-25-10-8-18/h3-12,20H,2,13-17H2,1H3,(H,26,27)
InChIKeyKBSYVYAMIPDBGP-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.03
Rot. Bonds6

About 1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110123413) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110123413
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)c2ncc[nH]2)CC(Cc2ccccc2-c2ccncc2)C1=O
InChIInChI=1S/C24H27N5O2/c1-2-13-28-14-15-29(24(31)22-26-11-12-27-22)17-20(23(28)30)16-19-5-3-4-6-21(19)18-7-9-25-10-8-18/h3-12,20H,2,13-17H2,1H3,(H,26,27)
InChIKeyKBSYVYAMIPDBGP-UHFFFAOYSA-N
XLogP3.03
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one 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-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110123413) is 1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is CCCN1CCN(C(=O)c2ncc[nH]2)CC(Cc2ccccc2-c2ccncc2)C1=O.
What is the InChIKey of 1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is KBSYVYAMIPDBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-2-13-28-14-15-29(24(31)22-26-11-12-27-22)17-20(23(28)30)16-19-5-3-4-6-21(19)18-7-9-25-10-8-18/h3-12,20H,2,13-17H2,1H3,(H,26,27).
What are the key properties of 1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 417.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110123413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).