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 130406759

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

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 130406759) has the molecular formula C32H37BrFN3O5 and a molecular weight of 642.57 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-methoxyphenyl)butan-2-ol.

Molecular Properties

• Compound Name: 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: 130406759
• Molecular Formula: C32H37BrFN3O5
• Molecular Weight: 642.57 g/mol
• Exact Mass: 641.19
• IUPAC Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-diethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
• SMILES: CCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OCC)n1
• InChI: 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
• InChIKey: VIVCBJFXYOMLNT-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 86.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)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-methoxyphenyl)butan-2-ol (CID 130406759) is 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 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 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(c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)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-methoxyphenyl)butan-2-ol?

The InChIKey is VIVCBJFXYOMLNT-UHFFFAOYSA-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.

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-methoxyphenyl)butan-2-ol?

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 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 130406759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).