6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid

C25H22N4O2 — CID 3623302

IUPAC6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
SMILESCN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccc(-c4ccccc4)cc3)C2C1
InChIInChI=1S/C25H22N4O2/c1-29-12-11-19-20(13-29)22(25(14-26,15-27)23(28)21(19)24(30)31)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-11,20,22H,12-13,28H2,1H3,(H,30,31)
InChIKeyKSWMMBWEAQNGHS-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.27
Rot. Bonds3

About 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid

6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid (PubChem CID 3623302) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
PubChem CID3623302
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
SMILESCN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccc(-c4ccccc4)cc3)C2C1
InChIInChI=1S/C25H22N4O2/c1-29-12-11-19-20(13-29)22(25(14-26,15-27)23(28)21(19)24(30)31)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-11,20,22H,12-13,28H2,1H3,(H,30,31)
InChIKeyKSWMMBWEAQNGHS-UHFFFAOYSA-N
XLogP3.27
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid with MolForge

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Related Compounds

6-Amino-5,7-dicyano-8-(4-fluorophenyl)-2-methyl-1,2,3,7,8,8a-hexahydroisoquinoline-7-carboxylic acid
CID 171981156
6-Amino-7,7-dicyano-2-isopropyl-8-[4-(methylsulfanyl)phenyl]-1,2,3,7,8,8A-hexahydro-5-isoquinolinecarboxylic acid
CID 4221987
6-Amino-8-(2-bromophenyl)-7,7-dicyano-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
CID 4641559
4-(4-cyanophenyl)-2,6-dimethyl-5-[[(E)-3-phenylprop-2-enyl]carbamoyl]-1,4-dihydropyridine-3-carboxylic acid
CID 18318303
2-Benzyl-5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-1,4-dihydropyridine-3-carboxylic acid
CID 69442752
2-Benzyl-5-cyano-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 69446287
3-cyano-2-(2,2-dimethylpropyl)-1,6-dimethyl-4-(4-methylphenyl)-2H-pyridine-5-carboxylic acid
CID 69549348
3-cyano-1-ethyl-4-(4-methylphenyl)-2-(2-methylpropyl)-6-phenyl-2H-pyridine-5-carboxylic acid
CID 69549601
3-cyano-1,6-dimethyl-4-(4-methylphenyl)-2-propyl-2H-pyridine-5-carboxylic acid
CID 69550366
4-(4-Cyanophenyl)-2,6-dimethyl-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70155054
2-ethyl-1,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid
CID 159715829
1,2-diethyl-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-quinoline-3-carboxylic acid
CID 160242272

Frequently Asked Questions

What is the IUPAC name of 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The IUPAC name of 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid (CID 3623302) is 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid.
What is the SMILES notation for 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The canonical SMILES for 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid is CN1CC=C2C(C(=O)O)=C(N)C(C#N)(C#N)C(c3ccc(-c4ccccc4)cc3)C2C1.
What is the InChIKey of 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
The InChIKey is KSWMMBWEAQNGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-29-12-11-19-20(13-29)22(25(14-26,15-27)23(28)21(19)24(30)31)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-11,20,22H,12-13,28H2,1H3,(H,30,31).
What are the key properties of 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid?
6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid has a molecular weight of 410.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7,7-dicyano-2-methyl-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid is sourced from PubChem (CID 3623302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).