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

C32H37BrFN3O5 — CID 155559782

IUPAC(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
SMILESCCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OCC)n1
InChIInChI=1S/C32H37BrFN3O5/c1-7-41-27-18-21(19-28(36-27)42-8-2)32(38,14-15-37(3)4)29(23-10-9-11-26(39-5)30(23)34)24-17-20-16-22(33)12-13-25(20)35-31(24)40-6/h9-13,16-19,29,38H,7-8,14-15H2,1-6H3/t29-,32-/m1/s1
InChIKeyVIVCBJFXYOMLNT-QLWXXVCSSA-N
MW642.57 g/mol
LogP6.32
Rot. Bonds13

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

(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol (PubChem CID 155559782) has the molecular formula C32H37BrFN3O5 and a molecular weight of 642.57 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-methoxyphenyl)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-methoxyphenyl)butan-2-ol
PubChem CID155559782
Molecular FormulaC32H37BrFN3O5
Molecular Weight642.57 g/mol
Exact Mass641.19
IUPAC Name(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
SMILESCCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OCC)n1
InChIInChI=1S/C32H37BrFN3O5/c1-7-41-27-18-21(19-28(36-27)42-8-2)32(38,14-15-37(3)4)29(23-10-9-11-26(39-5)30(23)34)24-17-20-16-22(33)12-13-25(20)35-31(24)40-6/h9-13,16-19,29,38H,7-8,14-15H2,1-6H3/t29-,32-/m1/s1
InChIKeyVIVCBJFXYOMLNT-QLWXXVCSSA-N
XLogP6.32
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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-methoxyphenyl)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-methoxyphenyl)butan-2-ol (CID 155559782) is (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)butan-2-ol is CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)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-methoxyphenyl)butan-2-ol?
The InChIKey is VIVCBJFXYOMLNT-QLWXXVCSSA-N. The full InChI is InChI=1S/C32H37BrFN3O5/c1-7-41-27-18-21(19-28(36-27)42-8-2)32(38,14-15-37(3)4)29(23-10-9-11-26(39-5)30(23)34)24-17-20-16-22(33)12-13-25(20)35-31(24)40-6/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-methoxyphenyl)butan-2-ol?
(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol has a molecular weight of 642.57 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenyl)butan-2-ol is sourced from PubChem (CID 155559782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).