2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol

C32H32BrN3O3 — CID 127026669

IUPAC2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol
SMILESCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C32H32BrN3O3/c1-36(2)18-17-32(37,23-13-15-24(33)16-14-23)29(25-19-21-9-5-7-11-27(21)34-30(25)38-3)26-20-22-10-6-8-12-28(22)35-31(26)39-4/h5-16,19-20,29,37H,17-18H2,1-4H3
InChIKeyQDRJSIIKIUXVRU-UHFFFAOYSA-N
MW586.53 g/mol
LogP6.53
Rot. Bonds9

About 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol

2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol (PubChem CID 127026669) has the molecular formula C32H32BrN3O3 and a molecular weight of 586.53 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol
PubChem CID127026669
Molecular FormulaC32H32BrN3O3
Molecular Weight586.53 g/mol
Exact Mass585.16
IUPAC Name2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol
SMILESCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C32H32BrN3O3/c1-36(2)18-17-32(37,23-13-15-24(33)16-14-23)29(25-19-21-9-5-7-11-27(21)34-30(25)38-3)26-20-22-10-6-8-12-28(22)35-31(26)39-4/h5-16,19-20,29,37H,17-18H2,1-4H3
InChIKeyQDRJSIIKIUXVRU-UHFFFAOYSA-N
XLogP6.53
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol?
The IUPAC name of 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol (CID 127026669) is 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol.
What is the SMILES notation for 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol?
The canonical SMILES for 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol is COc1nc2ccccc2cc1C(c1cc2ccccc2nc1OC)C(O)(CCN(C)C)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol?
The InChIKey is QDRJSIIKIUXVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O3/c1-36(2)18-17-32(37,23-13-15-24(33)16-14-23)29(25-19-21-9-5-7-11-27(21)34-30(25)38-3)26-20-22-10-6-8-12-28(22)35-31(26)39-4/h5-16,19-20,29,37H,17-18H2,1-4H3.
What are the key properties of 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol?
2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol has a molecular weight of 586.53 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(dimethylamino)-1,1-bis(2-methoxyquinolin-3-yl)butan-2-ol is sourced from PubChem (CID 127026669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).