N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide

C29H35N7O4 — CID 90643632

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide (PubChem CID 90643632) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
• PubChem CID: 90643632
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide
• SMILES: COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(-c4cncn4C)nn3)ccc1OC)CC2
• InChI: InChI=1S/C29H35N7O4/c1-34-19-30-16-25(34)24-18-36(33-32-24)22-7-8-26(38-2)23(15-22)29(37)31-10-5-6-11-35-12-9-20-13-27(39-3)28(40-4)14-21(20)17-35/h7-8,13-16,18-19H,5-6,9-12,17H2,1-4H3,(H,31,37)
• InChIKey: DHBXXQLHAFZLFT-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 108.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide (CID 90643632) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide.

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

The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide is COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(-n3cc(-c4cncn4C)nn3)ccc1OC)CC2.

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

The InChIKey is DHBXXQLHAFZLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-34-19-30-16-25(34)24-18-36(33-32-24)22-7-8-26(38-2)23(15-22)29(37)31-10-5-6-11-35-12-9-20-13-27(39-3)28(40-4)14-21(20)17-35/h7-8,13-16,18-19H,5-6,9-12,17H2,1-4H3,(H,31,37).

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

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide has a molecular weight of 545.64 g/mol, XLogP of 3.26, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxy-5-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 90643632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).