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

C30H32BrF3N4O6 — CID 146336494

About 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

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 (PubChem CID 146336494) has the molecular formula C30H32BrF3N4O6 and a molecular weight of 681.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146336494
• Molecular Formula: C30H32BrF3N4O6
• Molecular Weight: 681.51 g/mol
• Exact Mass: 680.15
• IUPAC Name: 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
• SMILES: COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC(F)(F)F)n1
• InChI: InChI=1S/C30H32BrF3N4O6/c1-38(2)12-10-29(39,18-15-23(40-3)37-24(16-18)44-30(32,33)34)25(20-9-11-35-28(43-6)26(20)41-4)21-14-17-13-19(31)7-8-22(17)36-27(21)42-5/h7-9,11,13-16,25,39H,10,12H2,1-6H3
• InChIKey: PYDRTBCBYORFJT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 108.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC(F)(F)F)n1.

What is the InChIKey of 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?

The InChIKey is PYDRTBCBYORFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrF3N4O6/c1-38(2)12-10-29(39,18-15-23(40-3)37-24(16-18)44-30(32,33)34)25(20-9-11-35-28(43-6)26(20)41-4)21-14-17-13-19(31)7-8-22(17)36-27(21)42-5/h7-9,11,13-16,25,39H,10,12H2,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 681.51 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146336494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).