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

C32H37BrFN3O4 — CID 130406796

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
SMILESCCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(C)c2F)cc(OCC)n1
InChIInChI=1S/C32H37BrFN3O4/c1-7-40-27-18-22(19-28(36-27)41-8-2)32(38,14-15-37(4)5)29(24-11-9-10-20(3)30(24)34)25-17-21-16-23(33)12-13-26(21)35-31(25)39-6/h9-13,16-19,29,38H,7-8,14-15H2,1-6H3
InChIKeyUMULAFFKQWBCCA-UHFFFAOYSA-N
MW626.57 g/mol
LogP6.62
Rot. Bonds12

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

1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol (PubChem CID 130406796) has the molecular formula C32H37BrFN3O4 and a molecular weight of 626.57 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-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-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
PubChem CID130406796
Molecular FormulaC32H37BrFN3O4
Molecular Weight626.57 g/mol
Exact Mass625.20
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
SMILESCCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(C)c2F)cc(OCC)n1
InChIInChI=1S/C32H37BrFN3O4/c1-7-40-27-18-22(19-28(36-27)41-8-2)32(38,14-15-37(4)5)29(24-11-9-10-20(3)30(24)34)25-17-21-16-23(33)12-13-26(21)35-31(25)39-6/h9-13,16-19,29,38H,7-8,14-15H2,1-6H3
InChIKeyUMULAFFKQWBCCA-UHFFFAOYSA-N
XLogP6.62
TPSA76.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.57
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
CID 130406759
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
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(3-fluoro-2-methoxy-4-pyridinyl)butan-2-ol
CID 130406950
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
CID 155552646
1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol
CID 146888471
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5-dimethylthiophen-3-yl)butan-2-ol
CID 130406888
1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
CID 130427338
3-[2-[2,6-bis(methylsulfanyl)-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
CID 130427475
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-[2-(dimethylamino)-6-methoxy-4-pyridinyl]butan-2-ol
CID 155552468
1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)-2-[2-methoxy-6-(trifluoromethoxy)-4-pyridinyl]butan-2-ol
CID 146336494
3-[2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
CID 130406957
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-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-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol (CID 130406796) is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-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-diethoxy-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-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol is CCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(C)c2F)cc(OCC)n1.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol?
The InChIKey is UMULAFFKQWBCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrFN3O4/c1-7-40-27-18-22(19-28(36-27)41-8-2)32(38,14-15-37(4)5)29(24-11-9-10-20(3)30(24)34)25-17-21-16-23(33)12-13-26(21)35-31(25)39-6/h9-13,16-19,29,38H,7-8,14-15H2,1-6H3.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol?
1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol has a molecular weight of 626.57 g/mol, XLogP of 6.62, 12 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-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol is sourced from PubChem (CID 130406796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).