3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol

C35H42BrN3O2 — CID 118195579

IUPAC3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)C(O)(CCCCN1CCN(C)CC1)CCc1ccccc1
InChIInChI=1S/C35H42BrN3O2/c1-38-21-23-39(24-22-38)20-10-9-18-35(40,19-17-27-11-5-3-6-12-27)33(28-13-7-4-8-14-28)31-26-29-25-30(36)15-16-32(29)37-34(31)41-2/h3-8,11-16,25-26,33,40H,9-10,17-24H2,1-2H3/t33-,35?/m1/s1
InChIKeyYMINFFUVPWQFTH-FFGQRACBSA-N
MW616.64 g/mol
LogP6.92
Rot. Bonds12

About 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol

3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol (PubChem CID 118195579) has the molecular formula C35H42BrN3O2 and a molecular weight of 616.64 g/mol. Its IUPAC name is 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol.

Molecular Properties

Compound Name3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol
PubChem CID118195579
Molecular FormulaC35H42BrN3O2
Molecular Weight616.64 g/mol
Exact Mass615.25
IUPAC Name3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)C(O)(CCCCN1CCN(C)CC1)CCc1ccccc1
InChIInChI=1S/C35H42BrN3O2/c1-38-21-23-39(24-22-38)20-10-9-18-35(40,19-17-27-11-5-3-6-12-27)33(28-13-7-4-8-14-28)31-26-29-25-30(36)15-16-32(29)37-34(31)41-2/h3-8,11-16,25-26,33,40H,9-10,17-24H2,1-2H3/t33-,35?/m1/s1
InChIKeyYMINFFUVPWQFTH-FFGQRACBSA-N
XLogP6.92
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol with MolForge

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Related Compounds

1-(6-bromo-2-methoxyquinolin-3-yl)-1-(3,4-dichlorophenyl)-2-phenyl-6-piperidin-1-ylhexan-2-ol
CID 15947496
[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
1-(6-ethenyl-2-methoxyquinolin-3-yl)-1,2-diphenyl-6-piperidin-1-ylhexan-2-ol
CID 24988089
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
N-(1-adamantyl)-N-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 141302852
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
3-[(6-chloro-2-ethoxyquinolin-3-yl)-phenylmethyl]-1-(methylamino)-5-phenylpentan-3-ol
CID 122576081
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol
CID 15979899
1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide
CID 15941140

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol?
The IUPAC name of 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol (CID 118195579) is 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol.
What is the SMILES notation for 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol?
The canonical SMILES for 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol is COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)C(O)(CCCCN1CCN(C)CC1)CCc1ccccc1.
What is the InChIKey of 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol?
The InChIKey is YMINFFUVPWQFTH-FFGQRACBSA-N. The full InChI is InChI=1S/C35H42BrN3O2/c1-38-21-23-39(24-22-38)20-10-9-18-35(40,19-17-27-11-5-3-6-12-27)33(28-13-7-4-8-14-28)31-26-29-25-30(36)15-16-32(29)37-34(31)41-2/h3-8,11-16,25-26,33,40H,9-10,17-24H2,1-2H3/t33-,35?/m1/s1.
What are the key properties of 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol?
3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol has a molecular weight of 616.64 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-7-(4-methylpiperazin-1-yl)-1-phenylheptan-3-ol is sourced from PubChem (CID 118195579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).