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

C28H28BrClN2O2 — CID 155561821

IUPAC(1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@](O)(CCN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C28H28BrClN2O2/c1-32(2)16-15-28(33,21-9-12-23(30)13-10-21)26(19-7-5-4-6-8-19)24-18-20-17-22(29)11-14-25(20)31-27(24)34-3/h4-14,17-18,26,33H,15-16H2,1-3H3/t26-,28-/m0/s1
InChIKeyLKNDZVKVTLGWQU-XCZPVHLTSA-N
MW539.90 g/mol
LogP6.63
Rot. Bonds8

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

(1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol (PubChem CID 155561821) has the molecular formula C28H28BrClN2O2 and a molecular weight of 539.90 g/mol. Its IUPAC name is (1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
PubChem CID155561821
Molecular FormulaC28H28BrClN2O2
Molecular Weight539.90 g/mol
Exact Mass538.10
IUPAC Name(1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@](O)(CCN(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C28H28BrClN2O2/c1-32(2)16-15-28(33,21-9-12-23(30)13-10-21)26(19-7-5-4-6-8-19)24-18-20-17-22(29)11-14-25(20)31-27(24)34-3/h4-14,17-18,26,33H,15-16H2,1-3H3/t26-,28-/m0/s1
InChIKeyLKNDZVKVTLGWQU-XCZPVHLTSA-N
XLogP6.63
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.90
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol?
The IUPAC name of (1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol (CID 155561821) is (1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol is COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@](O)(CCN(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol?
The InChIKey is LKNDZVKVTLGWQU-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H28BrClN2O2/c1-32(2)16-15-28(33,21-9-12-23(30)13-10-21)26(19-7-5-4-6-8-19)24-18-20-17-22(29)11-14-25(20)31-27(24)34-3/h4-14,17-18,26,33H,15-16H2,1-3H3/t26-,28-/m0/s1.
What are the key properties of (1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol?
(1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol has a molecular weight of 539.90 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(4-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-2-ol is sourced from PubChem (CID 155561821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).