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

C29H35Cl3N4O2 — CID 46896960

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

(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (PubChem CID 46896960) has the molecular formula C29H35Cl3N4O2 and a molecular weight of 577.98 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
• PubChem CID: 46896960
• Molecular Formula: C29H35Cl3N4O2
• Molecular Weight: 577.98 g/mol
• Exact Mass: 576.18
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@H](CCN2CCCCC2)N1
• InChI: InChI=1S/C29H35Cl3N4O2/c30-23-7-4-21(5-8-23)6-9-28(37)33-19-26-10-15-36(20-22-16-24(31)18-25(32)17-22)29(38)27(34-26)11-14-35-12-2-1-3-13-35/h4-9,16-18,26-27,34H,1-3,10-15,19-20H2,(H,33,37)/b9-6+/t26-,27-/m0/s1
• InChIKey: HYVIXZUCJRMWQX-SORORRETSA-N
• XLogP: 5.41
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.98
LogP ≤ 5	5.41
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-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide (CID 46896960) is (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC[C@@H]1CCN(Cc2cc(Cl)cc(Cl)c2)C(=O)[C@H](CCN2CCCCC2)N1.

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

The InChIKey is HYVIXZUCJRMWQX-SORORRETSA-N. The full InChI is InChI=1S/C29H35Cl3N4O2/c30-23-7-4-21(5-8-23)6-9-28(37)33-19-26-10-15-36(20-22-16-24(31)18-25(32)17-22)29(38)27(34-26)11-14-35-12-2-1-3-13-35/h4-9,16-18,26-27,34H,1-3,10-15,19-20H2,(H,33,37)/b9-6+/t26-,27-/m0/s1.

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

(E)-3-(4-chlorophenyl)-N-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide has a molecular weight of 577.98 g/mol, XLogP of 5.41, 9 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-[[(3S,5S)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 46896960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).