7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol

C38H41BrN2O2 — CID 59200518

IUPAC7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCCCN(C)Cc1ccccc1)CCc1ccccc1
InChIInChI=1S/C38H41BrN2O2/c1-41(28-30-16-8-4-9-17-30)25-13-12-23-38(42,24-22-29-14-6-3-7-15-29)36(31-18-10-5-11-19-31)34-27-32-26-33(39)20-21-35(32)40-37(34)43-2/h3-11,14-21,26-27,36,42H,12-13,22-25,28H2,1-2H3
InChIKeyHIVCOLZWQXOKQQ-UHFFFAOYSA-N
MW637.66 g/mol
LogP8.80
Rot. Bonds14

About 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol

7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol (PubChem CID 59200518) has the molecular formula C38H41BrN2O2 and a molecular weight of 637.66 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
PubChem CID59200518
Molecular FormulaC38H41BrN2O2
Molecular Weight637.66 g/mol
Exact Mass636.24
IUPAC Name7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCCCN(C)Cc1ccccc1)CCc1ccccc1
InChIInChI=1S/C38H41BrN2O2/c1-41(28-30-16-8-4-9-17-30)25-13-12-23-38(42,24-22-29-14-6-3-7-15-29)36(31-18-10-5-11-19-31)34-27-32-26-33(39)20-21-35(32)40-37(34)43-2/h3-11,14-21,26-27,36,42H,12-13,22-25,28H2,1-2H3
InChIKeyHIVCOLZWQXOKQQ-UHFFFAOYSA-N
XLogP8.80
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.66
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol
CID 118195579
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3,4-diphenylbutyl]-trimethylazanium;[6-(6-bromo-2-methoxyquinolin-3-yl)-5-hydroxy-5,6-diphenylhexyl]-trimethylazanium;bis([4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium);[3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-hydroxy-5-phenylpentyl]-trimethylazanium;pentaiodide
CID 157497015
4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol
CID 15979899
2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
CID 59200523
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
CID 143687575
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
CID 15941001
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol
CID 122576081
1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide
CID 15941140
[6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate
CID 89390729
N'-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-N'-[(3-methoxyphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 59766838

Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol?
The IUPAC name of 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol (CID 59200518) is 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol.
What is the SMILES notation for 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol?
The canonical SMILES for 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol is COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCCCN(C)Cc1ccccc1)CCc1ccccc1.
What is the InChIKey of 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol?
The InChIKey is HIVCOLZWQXOKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41BrN2O2/c1-41(28-30-16-8-4-9-17-30)25-13-12-23-38(42,24-22-29-14-6-3-7-15-29)36(31-18-10-5-11-19-31)34-27-32-26-33(39)20-21-35(32)40-37(34)43-2/h3-11,14-21,26-27,36,42H,12-13,22-25,28H2,1-2H3.
What are the key properties of 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol?
7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol has a molecular weight of 637.66 g/mol, XLogP of 8.80, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-1-phenylheptan-3-ol is sourced from PubChem (CID 59200518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).