7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile

C31H36N2O2S — CID 10839120

IUPAC7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCN2CCc3ccccc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C31H36N2O2S/c1-24-11-14-28(15-12-24)36-31(23-32,27-13-16-29(34-2)30(21-27)35-3)18-7-4-8-19-33-20-17-25-9-5-6-10-26(25)22-33/h5-6,9-16,21H,4,7-8,17-20,22H2,1-3H3
InChIKeyGXJHUAZBKIYVKG-UHFFFAOYSA-N
MW500.71 g/mol
LogP7.14
Rot. Bonds11

About 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile

7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile (PubChem CID 10839120) has the molecular formula C31H36N2O2S and a molecular weight of 500.71 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
PubChem CID10839120
Molecular FormulaC31H36N2O2S
Molecular Weight500.71 g/mol
Exact Mass500.25
IUPAC Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCN2CCc3ccccc3C2)Sc2ccc(C)cc2)cc1OC
InChIInChI=1S/C31H36N2O2S/c1-24-11-14-28(15-12-24)36-31(23-32,27-13-16-29(34-2)30(21-27)35-3)18-7-4-8-19-33-20-17-25-9-5-6-10-26(25)22-33/h5-6,9-16,21H,4,7-8,17-20,22H2,1-3H3
InChIKeyGXJHUAZBKIYVKG-UHFFFAOYSA-N
XLogP7.14
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 57.14
H-Bond Donors ≤ 50
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 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile (CID 10839120) is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile is COc1ccc(C(C#N)(CCCCCN2CCc3ccccc3C2)Sc2ccc(C)cc2)cc1OC.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
The InChIKey is GXJHUAZBKIYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2S/c1-24-11-14-28(15-12-24)36-31(23-32,27-13-16-29(34-2)30(21-27)35-3)18-7-4-8-19-33-20-17-25-9-5-6-10-26(25)22-33/h5-6,9-16,21H,4,7-8,17-20,22H2,1-3H3.
What are the key properties of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile?
7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile has a molecular weight of 500.71 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfanylheptanenitrile is sourced from PubChem (CID 10839120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).