N-[7-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide

C47H62FN3O3 — CID 57008639

About N-[7-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide

N-[7-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide (PubChem CID 57008639) has the molecular formula C47H62FN3O3 and a molecular weight of 736.03 g/mol. Its IUPAC name is N-[7-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: N-[7-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
• PubChem CID: 57008639
• Molecular Formula: C47H62FN3O3
• Molecular Weight: 736.03 g/mol
• Exact Mass: 735.48
• IUPAC Name: N-[7-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
• SMILES: COc1cc2c(cc1OC)C(CCCCCNC(C)C)N(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2
• InChI: InChI=1S/C47H62FN3O3/c1-36(2)49-30-13-7-12-20-43-42-35-45(54-4)44(53-3)34-38(42)27-33-51(43)32-15-29-47(39-16-8-5-9-17-39,40-18-10-6-11-19-40)28-14-31-50-46(52)26-23-37-21-24-41(48)25-22-37/h5-6,8-11,16-19,21-22,24-25,34-36,43,49H,7,12-15,20,23,26-33H2,1-4H3,(H,50,52)
• InChIKey: DZQGFLUVPWAALS-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.03
LogP ≤ 5	9.60
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-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?

The IUPAC name of N-[7-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide (CID 57008639) is N-[7-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide.

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

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

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

The InChIKey is DZQGFLUVPWAALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62FN3O3/c1-36(2)49-30-13-7-12-20-43-42-35-45(54-4)44(53-3)34-38(42)27-33-51(43)32-15-29-47(39-16-8-5-9-17-39,40-18-10-6-11-19-40)28-14-31-50-46(52)26-23-37-21-24-41(48)25-22-37/h5-6,8-11,16-19,21-22,24-25,34-36,43,49H,7,12-15,20,23,26-33H2,1-4H3,(H,50,52).

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

N-[7-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 736.03 g/mol, XLogP of 9.60, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[6,7-dimethoxy-1-[5-(propan-2-ylamino)pentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 57008639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).