1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid

C15H18N2O2S — CID 63960263

IUPAC1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid
SMILESCSCC(C)CNc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H18N2O2S/c1-10(9-20-2)8-16-14-12-6-4-3-5-11(12)7-13(17-14)15(18)19/h3-7,10H,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAOZWRKWRDXHTAU-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.34
Rot. Bonds6

About 1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid

1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid (PubChem CID 63960263) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid
PubChem CID63960263
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid
SMILESCSCC(C)CNc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C15H18N2O2S/c1-10(9-20-2)8-16-14-12-6-4-3-5-11(12)7-13(17-14)15(18)19/h3-7,10H,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAOZWRKWRDXHTAU-UHFFFAOYSA-N
XLogP3.34
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid (CID 63960263) is 1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid is CSCC(C)CNc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid?
The InChIKey is AOZWRKWRDXHTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10(9-20-2)8-16-14-12-6-4-3-5-11(12)7-13(17-14)15(18)19/h3-7,10H,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid?
1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 63960263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).