N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride

C46H52ClFN2O4 — CID 70206255

About N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride

N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride (PubChem CID 70206255) has the molecular formula C46H52ClFN2O4 and a molecular weight of 751.38 g/mol. Its IUPAC name is N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride
• PubChem CID: 70206255
• Molecular Formula: C46H52ClFN2O4
• Molecular Weight: 751.38 g/mol
• Exact Mass: 750.36
• IUPAC Name: N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride
• SMILES: COc1cc2cc(C3(OC)C=CCCC3)nc(CCCC(CCCNC(=O)CCc3ccc(F)cc3)(c3ccccc3)c3ccccc3)c2cc1OC.Cl
• InChI: InChI=1S/C46H51FN2O4.ClH/c1-51-41-31-35-32-43(46(53-3)28-11-6-12-29-46)49-40(39(35)33-42(41)52-2)19-13-26-45(36-15-7-4-8-16-36,37-17-9-5-10-18-37)27-14-30-48-44(50)25-22-34-20-23-38(47)24-21-34;/h4-5,7-11,15-18,20-21,23-24,28,31-33H,6,12-14,19,22,25-27,29-30H2,1-3H3,(H,48,50);1H
• InChIKey: TWEGPYBHPNYIIV-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.38
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	1
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-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride?

The IUPAC name of N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride (CID 70206255) is N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride.

What is the SMILES notation for N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride?

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

What is the InChIKey of N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride?

The InChIKey is TWEGPYBHPNYIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51FN2O4.ClH/c1-51-41-31-35-32-43(46(53-3)28-11-6-12-29-46)49-40(39(35)33-42(41)52-2)19-13-26-45(36-15-7-4-8-16-36,37-17-9-5-10-18-37)27-14-30-48-44(50)25-22-34-20-23-38(47)24-21-34;/h4-5,7-11,15-18,20-21,23-24,28,31-33H,6,12-14,19,22,25-27,29-30H2,1-3H3,(H,48,50);1H.

What are the key properties of N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride?

N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride has a molecular weight of 751.38 g/mol, XLogP of 10.23, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[6,7-dimethoxy-3-(1-methoxycyclohex-2-en-1-yl)isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride is sourced from PubChem (CID 70206255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).