1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one

C26H37Cl2N3O5 — CID 77498754

About 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one (PubChem CID 77498754) has the molecular formula C26H37Cl2N3O5 and a molecular weight of 542.50 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one
• PubChem CID: 77498754
• Molecular Formula: C26H37Cl2N3O5
• Molecular Weight: 542.50 g/mol
• Exact Mass: 541.21
• IUPAC Name: 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one
• SMILES: COC1CCC(O)C(C)(OC)N1CCCCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CCC1=O
• InChI: InChI=1S/C26H37Cl2N3O5/c1-26(36-3)22(32)9-11-25(35-2)31(26)14-5-4-13-29-16-17-30(15-12-24(29)34)23(33)10-7-19-6-8-20(27)21(28)18-19/h6-8,10,18,22,25,32H,4-5,9,11-17H2,1-3H3
• InChIKey: VUGWGTMNFUKYGU-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one?

The IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one (CID 77498754) is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one?

The canonical SMILES for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one is COC1CCC(O)C(C)(OC)N1CCCCN1CCN(C(=O)C=Cc2ccc(Cl)c(Cl)c2)CCC1=O.

What is the InChIKey of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one?

The InChIKey is VUGWGTMNFUKYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl2N3O5/c1-26(36-3)22(32)9-11-25(35-2)31(26)14-5-4-13-29-16-17-30(15-12-24(29)34)23(33)10-7-19-6-8-20(27)21(28)18-19/h6-8,10,18,22,25,32H,4-5,9,11-17H2,1-3H3.

What are the key properties of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one?

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one has a molecular weight of 542.50 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[4-(3-hydroxy-2,6-dimethoxy-2-methylpiperidin-1-yl)butyl]-1,4-diazepan-5-one is sourced from PubChem (CID 77498754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).