1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol

C29H32BrN3O2 — CID 155561039

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccnc1C
InChIInChI=1S/C29H32BrN3O2/c1-19-8-6-9-21(16-19)27(24-18-22-17-23(30)11-12-26(22)32-28(24)35-5)29(34,13-15-33(3)4)25-10-7-14-31-20(25)2/h6-12,14,16-18,27,34H,13,15H2,1-5H3
InChIKeyZWOIIIMEQKADFQ-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.99
Rot. Bonds8

About 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol

1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol (PubChem CID 155561039) has the molecular formula C29H32BrN3O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol
PubChem CID155561039
Molecular FormulaC29H32BrN3O2
Molecular Weight534.50 g/mol
Exact Mass533.17
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccnc1C
InChIInChI=1S/C29H32BrN3O2/c1-19-8-6-9-21(16-19)27(24-18-22-17-23(30)11-12-26(22)32-28(24)35-5)29(34,13-15-33(3)4)25-10-7-14-31-20(25)2/h6-12,14,16-18,27,34H,13,15H2,1-5H3
InChIKeyZWOIIIMEQKADFQ-UHFFFAOYSA-N
XLogP5.99
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol?
The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol (CID 155561039) is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol.
What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol?
The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol is COc1nc2ccc(Br)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccnc1C.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol?
The InChIKey is ZWOIIIMEQKADFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O2/c1-19-8-6-9-21(16-19)27(24-18-22-17-23(30)11-12-26(22)32-28(24)35-5)29(34,13-15-33(3)4)25-10-7-14-31-20(25)2/h6-12,14,16-18,27,34H,13,15H2,1-5H3.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol?
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol has a molecular weight of 534.50 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol is sourced from PubChem (CID 155561039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).