N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride

C44H58Cl2FN3O3 — CID 70206293

About N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride

N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride (PubChem CID 70206293) has the molecular formula C44H58Cl2FN3O3 and a molecular weight of 766.87 g/mol. Its IUPAC name is N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride
• PubChem CID: 70206293
• Molecular Formula: C44H58Cl2FN3O3
• Molecular Weight: 766.87 g/mol
• Exact Mass: 765.38
• IUPAC Name: N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride
• SMILES: COc1cc2c(cc1OC)C(CCCCCN)N(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2.Cl.Cl
• InChI: InChI=1S/C44H56FN3O3.2ClH/c1-50-41-32-35-25-31-48(40(18-10-5-11-28-46)39(35)33-42(41)51-2)30-13-27-44(36-14-6-3-7-15-36,37-16-8-4-9-17-37)26-12-29-47-43(49)24-21-34-19-22-38(45)23-20-34;;/h3-4,6-9,14-17,19-20,22-23,32-33,40H,5,10-13,18,21,24-31,46H2,1-2H3,(H,47,49);2*1H
• InChIKey: BDJOTCRQDRVQIO-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 76.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.87
LogP ≤ 5	9.40
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-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride?

The IUPAC name of N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride (CID 70206293) is N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride.

What is the SMILES notation for N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride?

The canonical SMILES for N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride is COc1cc2c(cc1OC)C(CCCCCN)N(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2.Cl.Cl.

What is the InChIKey of N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride?

The InChIKey is BDJOTCRQDRVQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56FN3O3.2ClH/c1-50-41-32-35-25-31-48(40(18-10-5-11-28-46)39(35)33-42(41)51-2)30-13-27-44(36-14-6-3-7-15-36,37-16-8-4-9-17-37)26-12-29-47-43(49)24-21-34-19-22-38(45)23-20-34;;/h3-4,6-9,14-17,19-20,22-23,32-33,40H,5,10-13,18,21,24-31,46H2,1-2H3,(H,47,49);2*1H.

What are the key properties of N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride?

N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride has a molecular weight of 766.87 g/mol, XLogP of 9.40, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[1-(5-aminopentyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride is sourced from PubChem (CID 70206293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).