2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile

C31H33N3O2S — CID 21281027

IUPAC2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile
SMILESCOc1cccc(C(C#N)(CCCN(C)C(C)c2ccc(OC)c3ncccc23)Sc2ccccc2)c1
InChIInChI=1S/C31H33N3O2S/c1-23(27-16-17-29(36-4)30-28(27)15-9-19-33-30)34(2)20-10-18-31(22-32,37-26-13-6-5-7-14-26)24-11-8-12-25(21-24)35-3/h5-9,11-17,19,21,23H,10,18,20H2,1-4H3
InChIKeyAXLGGYOYKWOLLW-UHFFFAOYSA-N
MW511.69 g/mol
LogP7.24
Rot. Bonds11

About 2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile

2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile (PubChem CID 21281027) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile
PubChem CID21281027
Molecular FormulaC31H33N3O2S
Molecular Weight511.69 g/mol
Exact Mass511.23
IUPAC Name2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile
SMILESCOc1cccc(C(C#N)(CCCN(C)C(C)c2ccc(OC)c3ncccc23)Sc2ccccc2)c1
InChIInChI=1S/C31H33N3O2S/c1-23(27-16-17-29(36-4)30-28(27)15-9-19-33-30)34(2)20-10-18-31(22-32,37-26-13-6-5-7-14-26)24-11-8-12-25(21-24)35-3/h5-9,11-17,19,21,23H,10,18,20H2,1-4H3
InChIKeyAXLGGYOYKWOLLW-UHFFFAOYSA-N
XLogP7.24
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile (CID 21281027) is 2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile is COc1cccc(C(C#N)(CCCN(C)C(C)c2ccc(OC)c3ncccc23)Sc2ccccc2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile?
The InChIKey is AXLGGYOYKWOLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2S/c1-23(27-16-17-29(36-4)30-28(27)15-9-19-33-30)34(2)20-10-18-31(22-32,37-26-13-6-5-7-14-26)24-11-8-12-25(21-24)35-3/h5-9,11-17,19,21,23H,10,18,20H2,1-4H3.
What are the key properties of 2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile?
2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile has a molecular weight of 511.69 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile is sourced from PubChem (CID 21281027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).