N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide

C29H33N3O7 — CID 67756280

About N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide (PubChem CID 67756280) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
• PubChem CID: 67756280
• Molecular Formula: C29H33N3O7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
• SMILES: COc1ccc(N(CCCN2CCc3cc(OC)c(OC)cc3C2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
• InChI: InChI=1S/C29H33N3O7/c1-36-25-11-10-24(18-28(25)39-4)31(29(33)20-6-8-23(9-7-20)32(34)35)14-5-13-30-15-12-21-16-26(37-2)27(38-3)17-22(21)19-30/h6-11,16-18H,5,12-15,19H2,1-4H3
• InChIKey: DXJHBWNKZBTHAT-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 103.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide?

The IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide (CID 67756280) is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide.

What is the SMILES notation for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide?

The canonical SMILES for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide is COc1ccc(N(CCCN2CCc3cc(OC)c(OC)cc3C2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.

What is the InChIKey of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide?

The InChIKey is DXJHBWNKZBTHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-36-25-11-10-24(18-28(25)39-4)31(29(33)20-6-8-23(9-7-20)32(34)35)14-5-13-30-15-12-21-16-26(37-2)27(38-3)17-22(21)19-30/h6-11,16-18H,5,12-15,19H2,1-4H3.

What are the key properties of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide?

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide has a molecular weight of 535.60 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide is sourced from PubChem (CID 67756280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).