7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile

C24H28N2OS — CID 140966907

IUPAC7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCOc1ccc2c(c1)C=CN(CCCCCC(C#N)Sc1ccc(C)cc1)C2
InChIInChI=1S/C24H28N2OS/c1-19-7-11-23(12-8-19)28-24(17-25)6-4-3-5-14-26-15-13-20-16-22(27-2)10-9-21(20)18-26/h7-13,15-16,24H,3-6,14,18H2,1-2H3
InChIKeyBLQAUYAUTTUFLB-UHFFFAOYSA-N
MW392.57 g/mol
LogP6.03
Rot. Bonds9

About 7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile

7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile (PubChem CID 140966907) has the molecular formula C24H28N2OS and a molecular weight of 392.57 g/mol. Its IUPAC name is 7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile.

Molecular Properties

Compound Name7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
PubChem CID140966907
Molecular FormulaC24H28N2OS
Molecular Weight392.57 g/mol
Exact Mass392.19
IUPAC Name7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCOc1ccc2c(c1)C=CN(CCCCCC(C#N)Sc1ccc(C)cc1)C2
InChIInChI=1S/C24H28N2OS/c1-19-7-11-23(12-8-19)28-24(17-25)6-4-3-5-14-26-15-13-20-16-22(27-2)10-9-21(20)18-26/h7-13,15-16,24H,3-6,14,18H2,1-2H3
InChIKeyBLQAUYAUTTUFLB-UHFFFAOYSA-N
XLogP6.03
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The IUPAC name of 7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile (CID 140966907) is 7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile.
What is the SMILES notation for 7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The canonical SMILES for 7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile is COc1ccc2c(c1)C=CN(CCCCCC(C#N)Sc1ccc(C)cc1)C2.
What is the InChIKey of 7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The InChIKey is BLQAUYAUTTUFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2OS/c1-19-7-11-23(12-8-19)28-24(17-25)6-4-3-5-14-26-15-13-20-16-22(27-2)10-9-21(20)18-26/h7-13,15-16,24H,3-6,14,18H2,1-2H3.
What are the key properties of 7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile?
7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile has a molecular weight of 392.57 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methoxy-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylheptanenitrile is sourced from PubChem (CID 140966907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).