3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile

C28H22N4O2S — CID 172600702

IUPAC3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc5c(c4)CCNC5)c(C#N)ccc3cn2)cc1
InChIInChI=1S/C28H22N4O2S/c1-35(33,34)25-9-7-24(8-10-25)32-28-15-27-23(18-31-28)6-5-21(16-29)26(27)11-3-19-2-4-22-17-30-13-12-20(22)14-19/h2,4-10,14-15,18,30H,12-13,17H2,1H3,(H,31,32)
InChIKeySGTAIYOQYDRXFB-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.30
Rot. Bonds3

About 3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile

3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile (PubChem CID 172600702) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile
PubChem CID172600702
Molecular FormulaC28H22N4O2S
Molecular Weight478.58 g/mol
Exact Mass478.15
IUPAC Name3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile
SMILESCS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc5c(c4)CCNC5)c(C#N)ccc3cn2)cc1
InChIInChI=1S/C28H22N4O2S/c1-35(33,34)25-9-7-24(8-10-25)32-28-15-27-23(18-31-28)6-5-21(16-29)26(27)11-3-19-2-4-22-17-30-13-12-20(22)14-19/h2,4-10,14-15,18,30H,12-13,17H2,1H3,(H,31,32)
InChIKeySGTAIYOQYDRXFB-UHFFFAOYSA-N
XLogP4.30
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile?
The IUPAC name of 3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile (CID 172600702) is 3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile.
What is the SMILES notation for 3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile?
The canonical SMILES for 3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile is CS(=O)(=O)c1ccc(Nc2cc3c(C#Cc4ccc5c(c4)CCNC5)c(C#N)ccc3cn2)cc1.
What is the InChIKey of 3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile?
The InChIKey is SGTAIYOQYDRXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2S/c1-35(33,34)25-9-7-24(8-10-25)32-28-15-27-23(18-31-28)6-5-21(16-29)26(27)11-3-19-2-4-22-17-30-13-12-20(22)14-19/h2,4-10,14-15,18,30H,12-13,17H2,1H3,(H,31,32).
What are the key properties of 3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile?
3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile has a molecular weight of 478.58 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylanilino)-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]isoquinoline-6-carbonitrile is sourced from PubChem (CID 172600702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).