N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide

C45H58FN3O3 — CID 70208714

About N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide

N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide (PubChem CID 70208714) has the molecular formula C45H58FN3O3 and a molecular weight of 707.98 g/mol. Its IUPAC name is N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
• PubChem CID: 70208714
• Molecular Formula: C45H58FN3O3
• Molecular Weight: 707.98 g/mol
• Exact Mass: 707.45
• IUPAC Name: N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
• SMILES: COc1cc2c(cc1OC)C(CCCCN(C)C)(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)NCC2
• InChI: InChI=1S/C45H58FN3O3/c1-49(2)32-12-11-28-45(40-34-42(52-4)41(51-3)33-36(40)25-31-48-45)29-13-26-44(37-15-7-5-8-16-37,38-17-9-6-10-18-38)27-14-30-47-43(50)24-21-35-19-22-39(46)23-20-35/h5-10,15-20,22-23,33-34,48H,11-14,21,24-32H2,1-4H3,(H,47,50)
• InChIKey: WBNBBIFNHHLCED-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.98
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?

The IUPAC name of N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide (CID 70208714) is N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide.

What is the SMILES notation for N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?

The canonical SMILES for N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide is COc1cc2c(cc1OC)C(CCCCN(C)C)(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)NCC2.

What is the InChIKey of N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?

The InChIKey is WBNBBIFNHHLCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58FN3O3/c1-49(2)32-12-11-28-45(40-34-42(52-4)41(51-3)33-36(40)25-31-48-45)29-13-26-44(37-15-7-5-8-16-37,38-17-9-6-10-18-38)27-14-30-47-43(50)24-21-35-19-22-39(46)23-20-35/h5-10,15-20,22-23,33-34,48H,11-14,21,24-32H2,1-4H3,(H,47,50).

What are the key properties of N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?

N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 707.98 g/mol, XLogP of 8.60, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 70208714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).