1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol

C31H34BrN3O6 — CID 130427338

About 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol

1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (PubChem CID 130427338) has the molecular formula C31H34BrN3O6 and a molecular weight of 624.53 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.

Molecular Properties

• Compound Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
• PubChem CID: 130427338
• Molecular Formula: C31H34BrN3O6
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.16
• IUPAC Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
• SMILES: COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc3c2OCCO3)cc(OC)n1
• InChI: InChI=1S/C31H34BrN3O6/c1-35(2)12-11-31(36,20-17-26(37-3)34-27(18-20)38-4)28(22-7-6-8-25-29(22)41-14-13-40-25)23-16-19-15-21(32)9-10-24(19)33-30(23)39-5/h6-10,15-18,28,36H,11-14H2,1-5H3
• InChIKey: CEKMWLSBGRPKES-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 95.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?

The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (CID 130427338) is 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.

What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?

The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc3c2OCCO3)cc(OC)n1.

What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?

The InChIKey is CEKMWLSBGRPKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN3O6/c1-35(2)12-11-31(36,20-17-26(37-3)34-27(18-20)38-4)28(22-7-6-8-25-29(22)41-14-13-40-25)23-16-19-15-21(32)9-10-24(19)33-30(23)39-5/h6-10,15-18,28,36H,11-14H2,1-5H3.

What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?

1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol has a molecular weight of 624.53 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 130427338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).