N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride

C46H54Cl2FN3O3 — CID 70209042

About N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride

N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride (PubChem CID 70209042) has the molecular formula C46H54Cl2FN3O3 and a molecular weight of 786.86 g/mol. Its IUPAC name is N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride
• PubChem CID: 70209042
• Molecular Formula: C46H54Cl2FN3O3
• Molecular Weight: 786.86 g/mol
• Exact Mass: 785.35
• IUPAC Name: N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride
• SMILES: COc1cc2cc(C3(CN)C=CCCC3)nc(CCCC(CCCNC(=O)CCc3ccc(F)cc3)(c3ccccc3)c3ccccc3)c2cc1OC.Cl.Cl
• InChI: InChI=1S/C46H52FN3O3.2ClH/c1-52-41-30-35-31-43(45(33-48)25-10-5-11-26-45)50-40(39(35)32-42(41)53-2)18-12-27-46(36-14-6-3-7-15-36,37-16-8-4-9-17-37)28-13-29-49-44(51)24-21-34-19-22-38(47)23-20-34;;/h3-4,6-10,14-17,19-20,22-23,25,30-32H,5,11-13,18,21,24,26-29,33,48H2,1-2H3,(H,49,51);2*1H
• InChIKey: RZBSVFXBHAARKB-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.86
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride?

The IUPAC name of N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride (CID 70209042) is N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride.

What is the SMILES notation for N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride?

The canonical SMILES for N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride is COc1cc2cc(C3(CN)C=CCCC3)nc(CCCC(CCCNC(=O)CCc3ccc(F)cc3)(c3ccccc3)c3ccccc3)c2cc1OC.Cl.Cl.

What is the InChIKey of N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride?

The InChIKey is RZBSVFXBHAARKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52FN3O3.2ClH/c1-52-41-30-35-31-43(45(33-48)25-10-5-11-26-45)50-40(39(35)32-42(41)53-2)18-12-27-46(36-14-6-3-7-15-36,37-16-8-4-9-17-37)28-13-29-49-44(51)24-21-34-19-22-38(47)23-20-34;;/h3-4,6-10,14-17,19-20,22-23,25,30-32H,5,11-13,18,21,24,26-29,33,48H2,1-2H3,(H,49,51);2*1H.

What are the key properties of N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride?

N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride has a molecular weight of 786.86 g/mol, XLogP of 10.01, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[3-[1-(aminomethyl)cyclohex-2-en-1-yl]-6,7-dimethoxyisoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;dihydrochloride is sourced from PubChem (CID 70209042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).