3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid

C22H19N3O4S — CID 71736101

IUPAC3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1nc(C#N)c2cc(Sc3ccccc3)ccc2c1O)C(=O)O
InChIInChI=1S/C22H19N3O4S/c1-22(2,21(28)29)12-24-20(27)18-19(26)15-9-8-14(10-16(15)17(11-23)25-18)30-13-6-4-3-5-7-13/h3-10,26H,12H2,1-2H3,(H,24,27)(H,28,29)
InChIKeySAZUPALACQZLTL-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.80
Rot. Bonds6

About 3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid

3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 71736101) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID71736101
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1nc(C#N)c2cc(Sc3ccccc3)ccc2c1O)C(=O)O
InChIInChI=1S/C22H19N3O4S/c1-22(2,21(28)29)12-24-20(27)18-19(26)15-9-8-14(10-16(15)17(11-23)25-18)30-13-6-4-3-5-7-13/h3-10,26H,12H2,1-2H3,(H,24,27)(H,28,29)
InChIKeySAZUPALACQZLTL-UHFFFAOYSA-N
XLogP3.80
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 71736101) is 3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1nc(C#N)c2cc(Sc3ccccc3)ccc2c1O)C(=O)O.
What is the InChIKey of 3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is SAZUPALACQZLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-22(2,21(28)29)12-24-20(27)18-19(26)15-9-8-14(10-16(15)17(11-23)25-18)30-13-6-4-3-5-7-13/h3-10,26H,12H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 421.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyano-4-hydroxy-7-phenylsulfanylisoquinoline-3-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 71736101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).