1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol

C31H34BrN3O5 — CID 164981020

About 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol

1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (PubChem CID 164981020) has the molecular formula C31H34BrN3O5 and a molecular weight of 608.53 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.

Molecular Properties

• Compound Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
• PubChem CID: 164981020
• Molecular Formula: C31H34BrN3O5
• Molecular Weight: 608.53 g/mol
• Exact Mass: 607.17
• IUPAC Name: 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
• SMILES: COc1nc2ccc(Br)cc2cc1C(c1ccnc(OC)c1OC)C(O)(CCN(C)C)c1cc2c(o1)CCC=C2
• InChI: InChI=1S/C31H34BrN3O5/c1-35(2)15-13-31(36,26-18-19-8-6-7-9-25(19)40-26)27(22-12-14-33-30(39-5)28(22)37-3)23-17-20-16-21(32)10-11-24(20)34-29(23)38-4/h6,8,10-12,14,16-18,27,36H,7,9,13,15H2,1-5H3
• InChIKey: FMFPRJPIQQQMRD-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 90.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	5.94
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)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?

The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (CID 164981020) is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.

What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?

The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is COc1nc2ccc(Br)cc2cc1C(c1ccnc(OC)c1OC)C(O)(CCN(C)C)c1cc2c(o1)CCC=C2.

What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?

The InChIKey is FMFPRJPIQQQMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN3O5/c1-35(2)15-13-31(36,26-18-19-8-6-7-9-25(19)40-26)27(22-12-14-33-30(39-5)28(22)37-3)23-17-20-16-21(32)10-11-24(20)34-29(23)38-4/h6,8,10-12,14,16-18,27,36H,7,9,13,15H2,1-5H3.

What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?

1-(6-bromo-2-methoxyquinolin-3-yl)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol has a molecular weight of 608.53 g/mol, XLogP of 5.94, 10 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)-2-(6,7-dihydro-1-benzofuran-2-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 164981020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).