(1S,2S)-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 155551725

IUPAC(1S,2S)-1-(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@@H](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/t29-,32-/m1/s1
InChIKeyUMULAFFKQWBCCA-QLWXXVCSSA-N
MW626.57 g/mol
LogP6.62
Rot. Bonds12

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

(1S,2S)-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 155551725) has the molecular formula C32H37BrFN3O4 and a molecular weight of 626.57 g/mol. Its IUPAC name is (1S,2S)-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 Name(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol
PubChem CID155551725
Molecular FormulaC32H37BrFN3O4
Molecular Weight626.57 g/mol
Exact Mass625.20
IUPAC Name(1S,2S)-1-(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@@H](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/t29-,32-/m1/s1
InChIKeyUMULAFFKQWBCCA-QLWXXVCSSA-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

Analyze (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-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 (1S,2S)-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 (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol (CID 155551725) is (1S,2S)-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 (1S,2S)-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 (1S,2S)-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@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(C)c2F)cc(OCC)n1.
What is the InChIKey of (1S,2S)-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-QLWXXVCSSA-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/t29-,32-/m1/s1.
What are the key properties of (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methylphenyl)butan-2-ol?
(1S,2S)-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 (1S,2S)-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 155551725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).