2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide

C29H36Cl2N2O3 — CID 70338790

About 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide

2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide (PubChem CID 70338790) has the molecular formula C29H36Cl2N2O3 and a molecular weight of 531.52 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide
• PubChem CID: 70338790
• Molecular Formula: C29H36Cl2N2O3
• Molecular Weight: 531.52 g/mol
• Exact Mass: 530.21
• IUPAC Name: 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide
• SMILES: C=CCN1CCC2(c3cccc(OC)c3)CC(N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC)C2C1
• InChI: InChI=1S/C29H36Cl2N2O3/c1-5-12-33-13-11-29(21-7-6-8-23(16-21)35-3)18-22(17-27(36-4)24(29)19-33)32(2)28(34)15-20-9-10-25(30)26(31)14-20/h5-10,14,16,22,24,27H,1,11-13,15,17-19H2,2-4H3
• InChIKey: UOOUBOIKECAHQC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide (CID 70338790) is 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide.

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

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

What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide?

The InChIKey is UOOUBOIKECAHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N2O3/c1-5-12-33-13-11-29(21-7-6-8-23(16-21)35-3)18-22(17-27(36-4)24(29)19-33)32(2)28(34)15-20-9-10-25(30)26(31)14-20/h5-10,14,16,22,24,27H,1,11-13,15,17-19H2,2-4H3.

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

2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide has a molecular weight of 531.52 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide is sourced from PubChem (CID 70338790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).