[3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C29H34Cl2N2O4 — CID 57050220

About [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 57050220) has the molecular formula C29H34Cl2N2O4 and a molecular weight of 545.51 g/mol. Its IUPAC name is [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 57050220
• Molecular Formula: C29H34Cl2N2O4
• Molecular Weight: 545.51 g/mol
• Exact Mass: 544.19
• IUPAC Name: [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(NC(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC)C2C1
• InChI: InChI=1S/C29H34Cl2N2O4/c1-4-11-33-12-10-29(21-6-5-7-23(15-21)37-19(2)34)17-22(16-27(36-3)24(29)18-33)32-28(35)14-20-8-9-25(30)26(31)13-20/h4-9,13,15,22,24,27H,1,10-12,14,16-18H2,2-3H3,(H,32,35)
• InChIKey: JDNRTAIKGWVYOP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 57050220) is [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(NC(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC)C2C1.

What is the InChIKey of [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The InChIKey is JDNRTAIKGWVYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O4/c1-4-11-33-12-10-29(21-6-5-7-23(15-21)37-19(2)34)17-22(16-27(36-3)24(29)18-33)32-28(35)14-20-8-9-25(30)26(31)13-20/h4-9,13,15,22,24,27H,1,10-12,14,16-18H2,2-3H3,(H,32,35).

What are the key properties of [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

[3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 545.51 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 57050220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).