(E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide

C35H41ClN4O2 — CID 143853105

About (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 143853105) has the molecular formula C35H41ClN4O2 and a molecular weight of 585.19 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
• PubChem CID: 143853105
• Molecular Formula: C35H41ClN4O2
• Molecular Weight: 585.19 g/mol
• Exact Mass: 584.29
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1)NCC1CCN(CC(c2ccccc2)c2ccccc2)C(=O)C(CCN2CCCC2)N1
• InChI: InChI=1S/C35H41ClN4O2/c36-30-16-13-27(14-17-30)15-18-34(41)37-25-31-19-24-40(35(42)33(38-31)20-23-39-21-7-8-22-39)26-32(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-6,9-18,31-33,38H,7-8,19-26H2,(H,37,41)/b18-15+
• InChIKey: KNHJCOXBCSOUDJ-OBGWFSINSA-N
• XLogP: 5.35
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.19
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 143853105) is (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NCC1CCN(CC(c2ccccc2)c2ccccc2)C(=O)C(CCN2CCCC2)N1.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The InChIKey is KNHJCOXBCSOUDJ-OBGWFSINSA-N. The full InChI is InChI=1S/C35H41ClN4O2/c36-30-16-13-27(14-17-30)15-18-34(41)37-25-31-19-24-40(35(42)33(38-31)20-23-39-21-7-8-22-39)26-32(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-6,9-18,31-33,38H,7-8,19-26H2,(H,37,41)/b18-15+.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 585.19 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[[1-(2,2-diphenylethyl)-2-oxo-3-(2-pyrrolidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 143853105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).