(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol

C32H36BrN3O4 — CID 155552646

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

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (PubChem CID 155552646) has the molecular formula C32H36BrN3O4 and a molecular weight of 606.56 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.

Molecular Properties

• Compound Name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
• PubChem CID: 155552646
• Molecular Formula: C32H36BrN3O4
• Molecular Weight: 606.56 g/mol
• Exact Mass: 605.19
• IUPAC Name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
• SMILES: COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc3c2CCC3)cc(OC)n1
• InChI: InChI=1S/C32H36BrN3O4/c1-36(2)15-14-32(37,22-18-28(38-3)35-29(19-22)39-4)30(25-11-7-9-20-8-6-10-24(20)25)26-17-21-16-23(33)12-13-27(21)34-31(26)40-5/h7,9,11-13,16-19,30,37H,6,8,10,14-15H2,1-5H3/t30-,32-/m1/s1
• InChIKey: VHSYJCCMBKWHLS-XLJNKUFUSA-N
• XLogP: 5.88
• TPSA: 76.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.56
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (CID 155552646) is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.

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

The canonical SMILES for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc3c2CCC3)cc(OC)n1.

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

The InChIKey is VHSYJCCMBKWHLS-XLJNKUFUSA-N. The full InChI is InChI=1S/C32H36BrN3O4/c1-36(2)15-14-32(37,22-18-28(38-3)35-29(19-22)39-4)30(25-11-7-9-20-8-6-10-24(20)25)26-17-21-16-23(33)12-13-27(21)34-31(26)40-5/h7,9,11-13,16-19,30,37H,6,8,10,14-15H2,1-5H3/t30-,32-/m1/s1.

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

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol has a molecular weight of 606.56 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dihydro-1H-inden-4-yl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 155552646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).