[3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C31H38N2O5 — CID 22441417

About [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 22441417) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 22441417
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(NC(=O)/C=C/c3cccc(OC)c3)CCC2(OC)C1
• InChI: InChI=1S/C31H38N2O5/c1-5-17-33-18-16-30(25-9-7-11-28(20-25)38-23(2)34)21-26(14-15-31(30,22-33)37-4)32-29(35)13-12-24-8-6-10-27(19-24)36-3/h5-13,19-20,26H,1,14-18,21-22H2,2-4H3,(H,32,35)/b13-12+
• InChIKey: QICGEAZJZXCGKE-OUKQBFOZSA-N
• XLogP: 4.52
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 22441417) is [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(NC(=O)/C=C/c3cccc(OC)c3)CCC2(OC)C1.

What is the InChIKey of [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The InChIKey is QICGEAZJZXCGKE-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-5-17-33-18-16-30(25-9-7-11-28(20-25)38-23(2)34)21-26(14-15-31(30,22-33)37-4)32-29(35)13-12-24-8-6-10-27(19-24)36-3/h5-13,19-20,26H,1,14-18,21-22H2,2-4H3,(H,32,35)/b13-12+.

What are the key properties of [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

[3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 518.65 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 22441417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).