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

C42H52FN3O3 — CID 57153493

IUPACN-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
SMILESCOc1cc2c(cc1OC)C(CCCN)N(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C42H52FN3O3/c1-48-39-30-33-23-29-46(38(16-9-26-44)37(33)31-40(39)49-2)28-11-25-42(34-12-5-3-6-13-34,35-14-7-4-8-15-35)24-10-27-45-41(47)22-19-32-17-20-36(43)21-18-32/h3-8,12-15,17-18,20-21,30-31,38H,9-11,16,19,22-29,44H2,1-2H3,(H,45,47)
InChIKeyBJCCMVKBRXTENT-UHFFFAOYSA-N
MW665.89 g/mol
LogP7.78
Rot. Bonds18

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

N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide (PubChem CID 57153493) has the molecular formula C42H52FN3O3 and a molecular weight of 665.89 g/mol. Its IUPAC name is N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
PubChem CID57153493
Molecular FormulaC42H52FN3O3
Molecular Weight665.89 g/mol
Exact Mass665.40
IUPAC NameN-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
SMILESCOc1cc2c(cc1OC)C(CCCN)N(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C42H52FN3O3/c1-48-39-30-33-23-29-46(38(16-9-26-44)37(33)31-40(39)49-2)28-11-25-42(34-12-5-3-6-13-34,35-14-7-4-8-15-35)24-10-27-45-41(47)22-19-32-17-20-36(43)21-18-32/h3-8,12-15,17-18,20-21,30-31,38H,9-11,16,19,22-29,44H2,1-2H3,(H,45,47)
InChIKeyBJCCMVKBRXTENT-UHFFFAOYSA-N
XLogP7.78
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.89
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide (CID 57153493) is N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide is COc1cc2c(cc1OC)C(CCCN)N(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is BJCCMVKBRXTENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52FN3O3/c1-48-39-30-33-23-29-46(38(16-9-26-44)37(33)31-40(39)49-2)28-11-25-42(34-12-5-3-6-13-34,35-14-7-4-8-15-35)24-10-27-45-41(47)22-19-32-17-20-36(43)21-18-32/h3-8,12-15,17-18,20-21,30-31,38H,9-11,16,19,22-29,44H2,1-2H3,(H,45,47).
What are the key properties of N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide?
N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 665.89 g/mol, XLogP of 7.78, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 57153493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).