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

C40H48ClFN2O3 — CID 70204819

IUPACN-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride
SMILESCOc1cc2c(cc1OC)C(C)N(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2.Cl
InChIInChI=1S/C40H47FN2O3.ClH/c1-30-36-29-38(46-3)37(45-2)28-32(36)22-27-43(30)26-11-24-40(33-12-6-4-7-13-33,34-14-8-5-9-15-34)23-10-25-42-39(44)21-18-31-16-19-35(41)20-17-31;/h4-9,12-17,19-20,28-30H,10-11,18,21-27H2,1-3H3,(H,42,44);1H
InChIKeyIQYVNKMWUWDBQW-UHFFFAOYSA-N
MW659.29 g/mol
LogP8.48
Rot. Bonds15

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

N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride (PubChem CID 70204819) has the molecular formula C40H48ClFN2O3 and a molecular weight of 659.29 g/mol. Its IUPAC name is N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride
PubChem CID70204819
Molecular FormulaC40H48ClFN2O3
Molecular Weight659.29 g/mol
Exact Mass658.33
IUPAC NameN-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride
SMILESCOc1cc2c(cc1OC)C(C)N(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2.Cl
InChIInChI=1S/C40H47FN2O3.ClH/c1-30-36-29-38(46-3)37(45-2)28-32(36)22-27-43(30)26-11-24-40(33-12-6-4-7-13-33,34-14-8-5-9-15-34)23-10-25-42-39(44)21-18-31-16-19-35(41)20-17-31;/h4-9,12-17,19-20,28-30H,10-11,18,21-27H2,1-3H3,(H,42,44);1H
InChIKeyIQYVNKMWUWDBQW-UHFFFAOYSA-N
XLogP8.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.29
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[7-(6-fluoro-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
CID 56986292
N-[7-[1-(3-aminopropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
CID 57153493
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
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
10-[1-[(4-aminophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one
CID 57276748
10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one
CID 57188177
1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one
CID 56974070
N-[7-[1-[4-(dimethylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
CID 70208714
N-[7-[1-[4-(cyclobutylamino)butyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-yl]-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide
CID 70208011
N-[7-(6,7-dimethoxy-4'-methylspiro[2,4-dihydro-1H-naphthalene-3,2'-piperazine]-1'-yl)-4,4-diphenylheptyl]-3-(4-methoxyphenyl)propanamide
CID 19045667
3-(4-methoxyphenyl)-N-[7-(7-methoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]propanamide
CID 19045654
2-(3,4-dimethoxyphenyl)-N-[7-(6,7-dimethoxyspiro[2,4-dihydro-1H-naphthalene-3,2'-piperidine]-1'-yl)-4,4-diphenylheptyl]acetamide;hydrochloride
CID 19045664

Frequently Asked Questions

What is the IUPAC name of N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride?
The IUPAC name of N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride (CID 70204819) is N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride.
What is the SMILES notation for N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride?
The canonical SMILES for N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride is COc1cc2c(cc1OC)C(C)N(CCCC(CCCNC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1)CC2.Cl.
What is the InChIKey of N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride?
The InChIKey is IQYVNKMWUWDBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN2O3.ClH/c1-30-36-29-38(46-3)37(45-2)28-32(36)22-27-43(30)26-11-24-40(33-12-6-4-7-13-33,34-14-8-5-9-15-34)23-10-25-42-39(44)21-18-31-16-19-35(41)20-17-31;/h4-9,12-17,19-20,28-30H,10-11,18,21-27H2,1-3H3,(H,42,44);1H.
What are the key properties of N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride?
N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride has a molecular weight of 659.29 g/mol, XLogP of 8.48, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-4,4-diphenylheptyl]-3-(4-fluorophenyl)propanamide;hydrochloride is sourced from PubChem (CID 70204819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).