(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol

C29H32BrN3O2 — CID 155923912

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

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol (PubChem CID 155923912) has the molecular formula C29H32BrN3O2 and a molecular weight of 534.50 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol.

Molecular Properties

• Compound Name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol
• PubChem CID: 155923912
• Molecular Formula: C29H32BrN3O2
• Molecular Weight: 534.50 g/mol
• Exact Mass: 533.17
• IUPAC Name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol
• SMILES: COc1nc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccnc1C
• InChI: InChI=1S/C29H32BrN3O2/c1-19-8-6-9-21(16-19)27(24-18-22-17-23(30)11-12-26(22)32-28(24)35-5)29(34,13-15-33(3)4)25-10-7-14-31-20(25)2/h6-12,14,16-18,27,34H,13,15H2,1-5H3/t27-,29-/m1/s1
• InChIKey: ZWOIIIMEQKADFQ-XRKRLSELSA-N
• XLogP: 5.99
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol?

The IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol (CID 155923912) is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol.

What is the SMILES notation for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol?

The canonical SMILES for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol is COc1nc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccnc1C.

What is the InChIKey of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol?

The InChIKey is ZWOIIIMEQKADFQ-XRKRLSELSA-N. The full InChI is InChI=1S/C29H32BrN3O2/c1-19-8-6-9-21(16-19)27(24-18-22-17-23(30)11-12-26(22)32-28(24)35-5)29(34,13-15-33(3)4)25-10-7-14-31-20(25)2/h6-12,14,16-18,27,34H,13,15H2,1-5H3/t27-,29-/m1/s1.

What are the key properties of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol?

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol has a molecular weight of 534.50 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(3-methylphenyl)-2-(2-methyl-3-pyridinyl)butan-2-ol is sourced from PubChem (CID 155923912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).