(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol

C28H29BrN2O2 — CID 6319952

IUPAC(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccccc1
InChIInChI=1S/C28H29BrN2O2/c1-31(2)17-16-28(32,22-12-8-5-9-13-22)26(20-10-6-4-7-11-20)24-19-21-18-23(29)14-15-25(21)30-27(24)33-3/h4-15,18-19,26,32H,16-17H2,1-3H3/t26-,28-/m1/s1
InChIKeyVPZIAIQZWHQVKN-IXCJQBJRSA-N
MW505.46 g/mol
LogP5.98
Rot. Bonds8

About (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol (PubChem CID 6319952) has the molecular formula C28H29BrN2O2 and a molecular weight of 505.46 g/mol. Its IUPAC name is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol
PubChem CID6319952
Molecular FormulaC28H29BrN2O2
Molecular Weight505.46 g/mol
Exact Mass504.14
IUPAC Name(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccccc1
InChIInChI=1S/C28H29BrN2O2/c1-31(2)17-16-28(32,22-12-8-5-9-13-22)26(20-10-6-4-7-11-20)24-19-21-18-23(29)14-15-25(21)30-27(24)33-3/h4-15,18-19,26,32H,16-17H2,1-3H3/t26-,28-/m1/s1
InChIKeyVPZIAIQZWHQVKN-IXCJQBJRSA-N
XLogP5.98
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol?
The IUPAC name of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol (CID 6319952) is (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol is COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccccc1.
What is the InChIKey of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol?
The InChIKey is VPZIAIQZWHQVKN-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H29BrN2O2/c1-31(2)17-16-28(32,22-12-8-5-9-13-22)26(20-10-6-4-7-11-20)24-19-21-18-23(29)14-15-25(21)30-27(24)33-3/h4-15,18-19,26,32H,16-17H2,1-3H3/t26-,28-/m1/s1.
What are the key properties of (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol?
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol has a molecular weight of 505.46 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-ol is sourced from PubChem (CID 6319952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).