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

C31H37BrN4O7 — CID 155548125

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

(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5,6-trimethoxy-3-pyridinyl)butan-2-ol (PubChem CID 155548125) has the molecular formula C31H37BrN4O7 and a molecular weight of 657.56 g/mol. Its IUPAC name is (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5,6-trimethoxy-3-pyridinyl)butan-2-ol.

Molecular Properties

• Compound Name: (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5,6-trimethoxy-3-pyridinyl)butan-2-ol
• PubChem CID: 155548125
• Molecular Formula: C31H37BrN4O7
• Molecular Weight: 657.56 g/mol
• Exact Mass: 656.18
• IUPAC Name: (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5,6-trimethoxy-3-pyridinyl)butan-2-ol
• SMILES: COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC)c(OC)nc2OC)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1
• InChI: InChI=1S/C31H37BrN4O7/c1-36(2)12-11-31(37,19-15-25(39-4)34-26(16-19)40-5)27(22-17-24(38-3)30(43-8)35-29(22)42-7)21-14-18-13-20(32)9-10-23(18)33-28(21)41-6/h9-10,13-17,27,37H,11-12H2,1-8H3/t27-,31+/m0/s1
• InChIKey: QFVACMXSSGTRNB-JTSJOTPCSA-N
• XLogP: 4.81
• TPSA: 117.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.56
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5,6-trimethoxy-3-pyridinyl)butan-2-ol (CID 155548125) is (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5,6-trimethoxy-3-pyridinyl)butan-2-ol.

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

The canonical SMILES for (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5,6-trimethoxy-3-pyridinyl)butan-2-ol is COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC)c(OC)nc2OC)c2cc3cc(Br)ccc3nc2OC)cc(OC)n1.

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

The InChIKey is QFVACMXSSGTRNB-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H37BrN4O7/c1-36(2)12-11-31(37,19-15-25(39-4)34-26(16-19)40-5)27(22-17-24(38-3)30(43-8)35-29(22)42-7)21-14-18-13-20(32)9-10-23(18)33-28(21)41-6/h9-10,13-17,27,37H,11-12H2,1-8H3/t27-,31+/m0/s1.

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

(1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5,6-trimethoxy-3-pyridinyl)butan-2-ol has a molecular weight of 657.56 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2,5,6-trimethoxy-3-pyridinyl)butan-2-ol is sourced from PubChem (CID 155548125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).