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

C30H35BrN4O6 — CID 155565478

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

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (PubChem CID 155565478) has the molecular formula C30H35BrN4O6 and a molecular weight of 627.54 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.

Molecular Properties

• Compound Name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
• PubChem CID: 155565478
• Molecular Formula: C30H35BrN4O6
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.17
• IUPAC Name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
• SMILES: COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC)n1
• InChI: InChI=1S/C30H35BrN4O6/c1-35(2)13-11-30(36,19-16-24(37-3)34-25(17-19)38-4)26(21-10-12-32-29(41-7)27(21)39-5)22-15-18-14-20(31)8-9-23(18)33-28(22)40-6/h8-10,12,14-17,26,36H,11,13H2,1-7H3/t26-,30-/m1/s1
• InChIKey: IEDHWPCLYLYTME-PDDLMNHVSA-N
• XLogP: 4.80
• TPSA: 108.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (CID 155565478) is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.

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

The canonical SMILES for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC)n1.

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

The InChIKey is IEDHWPCLYLYTME-PDDLMNHVSA-N. The full InChI is InChI=1S/C30H35BrN4O6/c1-35(2)13-11-30(36,19-16-24(37-3)34-25(17-19)38-4)26(21-10-12-32-29(41-7)27(21)39-5)22-15-18-14-20(31)8-9-23(18)33-28(22)40-6/h8-10,12,14-17,26,36H,11,13H2,1-7H3/t26-,30-/m1/s1.

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

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol has a molecular weight of 627.54 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 155565478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).