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

C32H39BrN4O6 — CID 155545899

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

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol (PubChem CID 155545899) has the molecular formula C32H39BrN4O6 and a molecular weight of 655.59 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol.

Molecular Properties

• Compound Name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol
• PubChem CID: 155545899
• Molecular Formula: C32H39BrN4O6
• Molecular Weight: 655.59 g/mol
• Exact Mass: 654.21
• IUPAC Name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol
• SMILES: CCCOc1cc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(OC)nc(OC)c2)cc(OC)n1
• InChI: InChI=1S/C32H39BrN4O6/c1-8-13-43-29-17-21(16-26(36-29)39-4)30(24-15-20-14-23(33)9-10-25(20)34-31(24)42-7)32(38,11-12-37(2)3)22-18-27(40-5)35-28(19-22)41-6/h9-10,14-19,30,38H,8,11-13H2,1-7H3/t30-,32-/m1/s1
• InChIKey: HPEZANWJRVQQPY-XLJNKUFUSA-N
• XLogP: 5.58
• TPSA: 108.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	5.58
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)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol?

The IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol (CID 155545899) is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol.

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

The canonical SMILES for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol is CCCOc1cc([C@H](c2cc3cc(Br)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(OC)nc(OC)c2)cc(OC)n1.

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

The InChIKey is HPEZANWJRVQQPY-XLJNKUFUSA-N. The full InChI is InChI=1S/C32H39BrN4O6/c1-8-13-43-29-17-21(16-26(36-29)39-4)30(24-15-20-14-23(33)9-10-25(20)34-31(24)42-7)32(38,11-12-37(2)3)22-18-27(40-5)35-28(19-22)41-6/h9-10,14-19,30,38H,8,11-13H2,1-7H3/t30-,32-/m1/s1.

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

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol has a molecular weight of 655.59 g/mol, XLogP of 5.58, 14 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)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 155545899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).