5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide

C24H31BrN2O5 — CID 10458892

About 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide

5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide (PubChem CID 10458892) has the molecular formula C24H31BrN2O5 and a molecular weight of 507.43 g/mol. Its IUPAC name is 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide
• PubChem CID: 10458892
• Molecular Formula: C24H31BrN2O5
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.14
• IUPAC Name: 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide
• SMILES: COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2
• InChI: InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28)
• InChIKey: UNYNHWPKQAKANT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide?

The IUPAC name of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide (CID 10458892) is 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide.

What is the SMILES notation for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide?

The canonical SMILES for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CC2.

What is the InChIKey of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide?

The InChIKey is UNYNHWPKQAKANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O5/c1-29-20-11-16-7-10-27(15-17(16)12-21(20)30-2)9-6-5-8-26-24(28)19-13-18(25)14-22(31-3)23(19)32-4/h11-14H,5-10,15H2,1-4H3,(H,26,28).

What are the key properties of 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide?

5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide has a molecular weight of 507.43 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 10458892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).