6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid

C22H24N4O2S — CID 4221987

IUPAC6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
SMILESCSc1ccc(C2C3CN(C(C)C)CC=C3C(C(=O)O)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C22H24N4O2S/c1-13(2)26-9-8-16-17(10-26)19(14-4-6-15(29-3)7-5-14)22(11-23,12-24)20(25)18(16)21(27)28/h4-8,13,17,19H,9-10,25H2,1-3H3,(H,27,28)
InChIKeyIZLBXAAKRKARIU-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.10
Rot. Bonds4

About 6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid

6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid (PubChem CID 4221987) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
PubChem CID4221987
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
SMILESCSc1ccc(C2C3CN(C(C)C)CC=C3C(C(=O)O)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C22H24N4O2S/c1-13(2)26-9-8-16-17(10-26)19(14-4-6-15(29-3)7-5-14)22(11-23,12-24)20(25)18(16)21(27)28/h4-8,13,17,19H,9-10,25H2,1-3H3,(H,27,28)
InChIKeyIZLBXAAKRKARIU-UHFFFAOYSA-N
XLogP3.10
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The IUPAC name of 6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid (CID 4221987) is 6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid.
What is the SMILES notation for 6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The canonical SMILES for 6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid is CSc1ccc(C2C3CN(C(C)C)CC=C3C(C(=O)O)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of 6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The InChIKey is IZLBXAAKRKARIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13(2)26-9-8-16-17(10-26)19(14-4-6-15(29-3)7-5-14)22(11-23,12-24)20(25)18(16)21(27)28/h4-8,13,17,19H,9-10,25H2,1-3H3,(H,27,28).
What are the key properties of 6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid has a molecular weight of 408.53 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7,7-dicyano-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid is sourced from PubChem (CID 4221987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).