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

C30H33BrFN3O4 — CID 130406914

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
SMILESCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(C)c2F)cc(OC)n1
InChIInChI=1S/C30H33BrFN3O4/c1-18-8-7-9-22(28(18)32)27(23-15-19-14-21(31)10-11-24(19)33-29(23)39-6)30(36,12-13-35(2)3)20-16-25(37-4)34-26(17-20)38-5/h7-11,14-17,27,36H,12-13H2,1-6H3
InChIKeyFROBLYAPPGEAGY-UHFFFAOYSA-N
MW598.51 g/mol
LogP5.84
Rot. Bonds10

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

1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol (PubChem CID 130406914) has the molecular formula C30H33BrFN3O4 and a molecular weight of 598.51 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
PubChem CID130406914
Molecular FormulaC30H33BrFN3O4
Molecular Weight598.51 g/mol
Exact Mass597.16
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
SMILESCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(C)c2F)cc(OC)n1
InChIInChI=1S/C30H33BrFN3O4/c1-18-8-7-9-22(28(18)32)27(23-15-19-14-21(31)10-11-24(19)33-29(23)39-6)30(36,12-13-35(2)3)20-16-25(37-4)34-26(17-20)38-5/h7-11,14-17,27,36H,12-13H2,1-6H3
InChIKeyFROBLYAPPGEAGY-UHFFFAOYSA-N
XLogP5.84
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol?
The IUPAC name of 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) is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol.
What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol?
The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol is COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(C)c2F)cc(OC)n1.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol?
The InChIKey is FROBLYAPPGEAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrFN3O4/c1-18-8-7-9-22(28(18)32)27(23-15-19-14-21(31)10-11-24(19)33-29(23)39-6)30(36,12-13-35(2)3)20-16-25(37-4)34-26(17-20)38-5/h7-11,14-17,27,36H,12-13H2,1-6H3.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol?
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol has a molecular weight of 598.51 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol is sourced from PubChem (CID 130406914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).