6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol

C38H38N2O2S — CID 59178234

IUPAC6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol
SMILESCOc1nc2ccccc2cc1C(c1ccc(-c2cccs2)cc1)C(O)(CCCCN(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C38H38N2O2S/c1-40(2)23-9-8-22-38(41,32-21-20-27-11-4-5-12-30(27)25-32)36(29-18-16-28(17-19-29)35-15-10-24-43-35)33-26-31-13-6-7-14-34(31)39-37(33)42-3/h4-7,10-21,24-26,36,41H,8-9,22-23H2,1-3H3
InChIKeyIWQUQTPIUTZSPW-UHFFFAOYSA-N
MW586.80 g/mol
LogP8.88
Rot. Bonds11

About 6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol

6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol (PubChem CID 59178234) has the molecular formula C38H38N2O2S and a molecular weight of 586.80 g/mol. Its IUPAC name is 6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol.

Molecular Properties

Compound Name6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol
PubChem CID59178234
Molecular FormulaC38H38N2O2S
Molecular Weight586.80 g/mol
Exact Mass586.27
IUPAC Name6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol
SMILESCOc1nc2ccccc2cc1C(c1ccc(-c2cccs2)cc1)C(O)(CCCCN(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C38H38N2O2S/c1-40(2)23-9-8-22-38(41,32-21-20-27-11-4-5-12-30(27)25-32)36(29-18-16-28(17-19-29)35-15-10-24-43-35)33-26-31-13-6-7-14-34(31)39-37(33)42-3/h4-7,10-21,24-26,36,41H,8-9,22-23H2,1-3H3
InChIKeyIWQUQTPIUTZSPW-UHFFFAOYSA-N
XLogP8.88
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol?
The IUPAC name of 6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol (CID 59178234) is 6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol.
What is the SMILES notation for 6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol?
The canonical SMILES for 6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol is COc1nc2ccccc2cc1C(c1ccc(-c2cccs2)cc1)C(O)(CCCCN(C)C)c1ccc2ccccc2c1.
What is the InChIKey of 6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol?
The InChIKey is IWQUQTPIUTZSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O2S/c1-40(2)23-9-8-22-38(41,32-21-20-27-11-4-5-12-30(27)25-32)36(29-18-16-28(17-19-29)35-15-10-24-43-35)33-26-31-13-6-7-14-34(31)39-37(33)42-3/h4-7,10-21,24-26,36,41H,8-9,22-23H2,1-3H3.
What are the key properties of 6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol?
6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol has a molecular weight of 586.80 g/mol, XLogP of 8.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-(4-thiophen-2-ylphenyl)hexan-2-ol is sourced from PubChem (CID 59178234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).