6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H21N5 — CID 3960502

IUPAC6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCc1ccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)c1
InChIInChI=1S/C21H21N5/c1-13-4-5-15(14(2)8-13)19-18-10-26(3)7-6-16(18)17(9-22)20(25)21(19,11-23)12-24/h4-6,8,18-19H,7,10,25H2,1-3H3
InChIKeyQHMKIXUOAUYQTO-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.66
Rot. Bonds1

About 6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3960502) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3960502
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCc1ccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)c1
InChIInChI=1S/C21H21N5/c1-13-4-5-15(14(2)8-13)19-18-10-26(3)7-6-16(18)17(9-22)20(25)21(19,11-23)12-24/h4-6,8,18-19H,7,10,25H2,1-3H3
InChIKeyQHMKIXUOAUYQTO-UHFFFAOYSA-N
XLogP2.66
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3960502) is 6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is Cc1ccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)c1.
What is the InChIKey of 6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is QHMKIXUOAUYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-13-4-5-15(14(2)8-13)19-18-10-26(3)7-6-16(18)17(9-22)20(25)21(19,11-23)12-24/h4-6,8,18-19H,7,10,25H2,1-3H3.
What are the key properties of 6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 343.43 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(2,4-dimethylphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3960502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).