5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile

C32H44N2O6 — CID 19795316

About 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile

5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile (PubChem CID 19795316) has the molecular formula C32H44N2O6 and a molecular weight of 552.71 g/mol. Its IUPAC name is 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile.

Molecular Properties

• Compound Name: 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile
• PubChem CID: 19795316
• Molecular Formula: C32H44N2O6
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.32
• IUPAC Name: 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile
• SMILES: CCC(=O)/C=C/c1cc(OC)c(OC)cc1CCN(C)CC(O)CC(C#N)(c1ccc(OC)c(OC)c1)C(C)C
• InChI: InChI=1S/C32H44N2O6/c1-9-26(35)12-10-23-16-29(38-6)30(39-7)17-24(23)14-15-34(4)20-27(36)19-32(21-33,22(2)3)25-11-13-28(37-5)31(18-25)40-8/h10-13,16-18,22,27,36H,9,14-15,19-20H2,1-8H3/b12-10+
• InChIKey: QUVOBNJGDPGDPJ-ZRDIBKRKSA-N
• XLogP: 5.06
• TPSA: 101.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile?

The IUPAC name of 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile (CID 19795316) is 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile.

What is the SMILES notation for 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile?

The canonical SMILES for 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile is CCC(=O)/C=C/c1cc(OC)c(OC)cc1CCN(C)CC(O)CC(C#N)(c1ccc(OC)c(OC)c1)C(C)C.

What is the InChIKey of 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile?

The InChIKey is QUVOBNJGDPGDPJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C32H44N2O6/c1-9-26(35)12-10-23-16-29(38-6)30(39-7)17-24(23)14-15-34(4)20-27(36)19-32(21-33,22(2)3)25-11-13-28(37-5)31(18-25)40-8/h10-13,16-18,22,27,36H,9,14-15,19-20H2,1-8H3/b12-10+.

What are the key properties of 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile?

5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile has a molecular weight of 552.71 g/mol, XLogP of 5.06, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4,5-dimethoxy-2-[(E)-3-oxopent-1-enyl]phenyl]ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 19795316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).