1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one

C26H37Cl2N3O5 — CID 77498813

About 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one (PubChem CID 77498813) 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-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
• PubChem CID: 77498813
• Molecular Formula: C26H37Cl2N3O5
• Molecular Weight: 542.50 g/mol
• Exact Mass: 541.21
• IUPAC Name: 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one
• SMILES: COCC1CN(CC(O)CCN2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CCC2=O)CCC1OC
• InChI: InChI=1S/C26H37Cl2N3O5/c1-35-18-20-16-29(10-8-24(20)36-2)17-21(32)7-11-30-13-14-31(12-9-26(30)34)25(33)6-4-19-3-5-22(27)23(28)15-19/h3-6,15,20-21,24,32H,7-14,16-18H2,1-2H3
• InChIKey: JAAYBWPIIVKYHB-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one?

The IUPAC name of 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one (CID 77498813) is 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one.

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

The canonical SMILES for 1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one is COCC1CN(CC(O)CCN2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CCC2=O)CCC1OC.

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

The InChIKey is JAAYBWPIIVKYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl2N3O5/c1-35-18-20-16-29(10-8-24(20)36-2)17-21(32)7-11-30-13-14-31(12-9-26(30)34)25(33)6-4-19-3-5-22(27)23(28)15-19/h3-6,15,20-21,24,32H,7-14,16-18H2,1-2H3.

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

1-[3-(3,4-dichlorophenyl)prop-2-enoyl]-4-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one has a molecular weight of 542.50 g/mol, XLogP of 2.80, 10 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-[3-hydroxy-4-[4-methoxy-3-(methoxymethyl)piperidin-1-yl]butyl]-1,4-diazepan-5-one is sourced from PubChem (CID 77498813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).