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

C47H60FN3O3 — CID 70208011

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

N-[7-[1-[4-(cyclobutylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide (PubChem CID 70208011) has the molecular formula C47H60FN3O3 and a molecular weight of 734.01 g/mol. Its IUPAC name is N-[7-[1-[4-(cyclobutylamino)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-(cyclobutylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
• PubChem CID: 70208011
• Molecular Formula: C47H60FN3O3
• Molecular Weight: 734.01 g/mol
• Exact Mass: 733.46
• IUPAC Name: N-[7-[1-[4-(cyclobutylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
• SMILES: COc1cc2c(cc1OC)C(CCCCNC1CCC1)(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)NCC2
• InChI: InChI=1S/C47H60FN3O3/c1-53-43-34-37-26-33-51-47(42(37)35-44(43)54-2,29-9-10-31-49-41-18-11-19-41)30-12-27-46(38-14-5-3-6-15-38,39-16-7-4-8-17-39)28-13-32-50-45(52)25-22-36-20-23-40(48)24-21-36/h3-8,14-17,20-21,23-24,34-35,41,49,51H,9-13,18-19,22,25-33H2,1-2H3,(H,50,52)
• InChIKey: BHQSYURIOGAYKC-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.01
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
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-(cyclobutylamino)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-(cyclobutylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide (CID 70208011) is N-[7-[1-[4-(cyclobutylamino)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-(cyclobutylamino)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-(cyclobutylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide is COc1cc2c(cc1OC)C(CCCCNC1CCC1)(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)NCC2.

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

The InChIKey is BHQSYURIOGAYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60FN3O3/c1-53-43-34-37-26-33-51-47(42(37)35-44(43)54-2,29-9-10-31-49-41-18-11-19-41)30-12-27-46(38-14-5-3-6-15-38,39-16-7-4-8-17-39)28-13-32-50-45(52)25-22-36-20-23-40(48)24-21-36/h3-8,14-17,20-21,23-24,34-35,41,49,51H,9-13,18-19,22,25-33H2,1-2H3,(H,50,52).

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

N-[7-[1-[4-(cyclobutylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 734.01 g/mol, XLogP of 9.18, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[1-[4-(cyclobutylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 70208011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).