2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol

C31H33BrN2O4 — CID 59200523

IUPAC2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCCCN(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H33BrN2O4/c1-34(2)16-8-7-15-31(35,23-11-14-27-28(19-23)38-20-37-27)29(21-9-5-4-6-10-21)25-18-22-17-24(32)12-13-26(22)33-30(25)36-3/h4-6,9-14,17-19,29,35H,7-8,15-16,20H2,1-3H3
InChIKeyZCUXSDLPHAJOCZ-UHFFFAOYSA-N
MW577.52 g/mol
LogP6.49
Rot. Bonds10

About 2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol

2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol (PubChem CID 59200523) has the molecular formula C31H33BrN2O4 and a molecular weight of 577.52 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
PubChem CID59200523
Molecular FormulaC31H33BrN2O4
Molecular Weight577.52 g/mol
Exact Mass576.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCCCN(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H33BrN2O4/c1-34(2)16-8-7-15-31(35,23-11-14-27-28(19-23)38-20-37-27)29(21-9-5-4-6-10-21)25-18-22-17-24(32)12-13-26(22)33-30(25)36-3/h4-6,9-14,17-19,29,35H,7-8,15-16,20H2,1-3H3
InChIKeyZCUXSDLPHAJOCZ-UHFFFAOYSA-N
XLogP6.49
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol (CID 59200523) is 2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol is COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCCCN(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol?
The InChIKey is ZCUXSDLPHAJOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O4/c1-34(2)16-8-7-15-31(35,23-11-14-27-28(19-23)38-20-37-27)29(21-9-5-4-6-10-21)25-18-22-17-24(32)12-13-26(22)33-30(25)36-3/h4-6,9-14,17-19,29,35H,7-8,15-16,20H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol?
2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol has a molecular weight of 577.52 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-6-(dimethylamino)-1-phenylhexan-2-ol is sourced from PubChem (CID 59200523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).