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

C32H39BrN4O4 — CID 146888471

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

1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol (PubChem CID 146888471) has the molecular formula C32H39BrN4O4 and a molecular weight of 623.59 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol.

Molecular Properties

• Compound Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol
• PubChem CID: 146888471
• Molecular Formula: C32H39BrN4O4
• Molecular Weight: 623.59 g/mol
• Exact Mass: 622.22
• IUPAC Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol
• SMILES: CCCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(C)c2C)cc(OC)n1
• InChI: InChI=1S/C32H39BrN4O4/c1-8-15-41-29-19-23(18-28(36-29)39-6)32(38,12-14-37(4)5)30(25-11-13-34-21(3)20(25)2)26-17-22-16-24(33)9-10-27(22)35-31(26)40-7/h9-11,13,16-19,30,38H,8,12,14-15H2,1-7H3
• InChIKey: SXZZBQDNFPZSTK-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 89.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	6.18
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)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol?

The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol (CID 146888471) is 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol.

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

The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol is CCCOc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(C)c2C)cc(OC)n1.

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

The InChIKey is SXZZBQDNFPZSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN4O4/c1-8-15-41-29-19-23(18-28(36-29)39-6)32(38,12-14-37(4)5)30(25-11-13-34-21(3)20(25)2)26-17-22-16-24(33)9-10-27(22)35-31(26)40-7/h9-11,13,16-19,30,38H,8,12,14-15H2,1-7H3.

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

1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol has a molecular weight of 623.59 g/mol, XLogP of 6.18, 12 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)-4-(dimethylamino)-1-(2,3-dimethyl-4-pyridinyl)-2-(2-methoxy-6-propoxy-4-pyridinyl)butan-2-ol is sourced from PubChem (CID 146888471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).