1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol

C32H31BrN2O2 — CID 90998990

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1CC(O)(CCN(C)C)c1ccccc1-c1cccc2ccccc12
InChIInChI=1S/C32H31BrN2O2/c1-35(2)18-17-32(36,21-24-19-23-20-25(33)15-16-30(23)34-31(24)37-3)29-14-7-6-12-28(29)27-13-8-10-22-9-4-5-11-26(22)27/h4-16,19-20,36H,17-18,21H2,1-3H3
InChIKeyVMSXZEZNFDANFF-UHFFFAOYSA-N
MW555.52 g/mol
LogP7.21
Rot. Bonds8

About 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol

1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol (PubChem CID 90998990) has the molecular formula C32H31BrN2O2 and a molecular weight of 555.52 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol
PubChem CID90998990
Molecular FormulaC32H31BrN2O2
Molecular Weight555.52 g/mol
Exact Mass554.16
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1CC(O)(CCN(C)C)c1ccccc1-c1cccc2ccccc12
InChIInChI=1S/C32H31BrN2O2/c1-35(2)18-17-32(36,21-24-19-23-20-25(33)15-16-30(23)34-31(24)37-3)29-14-7-6-12-28(29)27-13-8-10-22-9-4-5-11-26(22)27/h4-16,19-20,36H,17-18,21H2,1-3H3
InChIKeyVMSXZEZNFDANFF-UHFFFAOYSA-N
XLogP7.21
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol with MolForge

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Related Compounds

(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
[6-bromo-3-[4-(dimethylamino)-2-hydroxy-2-(naphthalen-1-ylmethyl)-1-phenylbutyl]quinolin-2-yl] methanimidate
CID 89390729
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
CID 15941001
CID 88964570
CID 88964570
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 54670715
(1S,2S)-4-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 124581629
1-(3-benzyl-6-bromo-2-methoxyquinolin-8-yl)-3-(dimethylamino)-1-phenylpropan-1-ol
CID 58857546
1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide
CID 15940999
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
CID 130406914

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol?
The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol (CID 90998990) is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol.
What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol?
The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol is COc1nc2ccc(Br)cc2cc1CC(O)(CCN(C)C)c1ccccc1-c1cccc2ccccc12.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol?
The InChIKey is VMSXZEZNFDANFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN2O2/c1-35(2)18-17-32(36,21-24-19-23-20-25(33)15-16-30(23)34-31(24)37-3)29-14-7-6-12-28(29)27-13-8-10-22-9-4-5-11-26(22)27/h4-16,19-20,36H,17-18,21H2,1-3H3.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol?
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol has a molecular weight of 555.52 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(2-naphthalen-1-ylphenyl)butan-2-ol is sourced from PubChem (CID 90998990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).