1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one

C27H30Cl2N4O4 — CID 58232204

About 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one

1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one (PubChem CID 58232204) has the molecular formula C27H30Cl2N4O4 and a molecular weight of 545.47 g/mol. Its IUPAC name is 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
• PubChem CID: 58232204
• Molecular Formula: C27H30Cl2N4O4
• Molecular Weight: 545.47 g/mol
• Exact Mass: 544.16
• IUPAC Name: 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one
• SMILES: O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(CCC(=O)N2CCC(O)(c3ccccn3)CC2)CC1
• InChI: InChI=1S/C27H30Cl2N4O4/c28-21-6-4-20(19-22(21)29)5-7-24(34)31-13-8-25(35)32(18-17-31)14-9-26(36)33-15-10-27(37,11-16-33)23-3-1-2-12-30-23/h1-7,12,19,37H,8-11,13-18H2/b7-5+
• InChIKey: XQIWPYJEEKBVEH-FNORWQNLSA-N
• XLogP: 3.36
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one?

The IUPAC name of 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one (CID 58232204) is 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one?

The canonical SMILES for 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(=O)N(CCC(=O)N2CCC(O)(c3ccccn3)CC2)CC1.

What is the InChIKey of 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one?

The InChIKey is XQIWPYJEEKBVEH-FNORWQNLSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c28-21-6-4-20(19-22(21)29)5-7-24(34)31-13-8-25(35)32(18-17-31)14-9-26(36)33-15-10-27(37,11-16-33)23-3-1-2-12-30-23/h1-7,12,19,37H,8-11,13-18H2/b7-5+.

What are the key properties of 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one?

1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one has a molecular weight of 545.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-3-oxopropyl]-1,4-diazepan-5-one is sourced from PubChem (CID 58232204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).