6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C20H19N5 — CID 651263

IUPAC6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(Cc3ccccc3)C2C1
InChIInChI=1S/C20H19N5/c1-25-8-7-15-16(10-21)19(24)20(12-22,13-23)18(17(15)11-25)9-14-5-3-2-4-6-14/h2-7,17-18H,8-9,11,24H2,1H3
InChIKeyRSQBDANEMJIELQ-UHFFFAOYSA-N
MW329.41 g/mol
LogP2.12
Rot. Bonds2

About 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 651263) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID651263
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(Cc3ccccc3)C2C1
InChIInChI=1S/C20H19N5/c1-25-8-7-15-16(10-21)19(24)20(12-22,13-23)18(17(15)11-25)9-14-5-3-2-4-6-14/h2-7,17-18H,8-9,11,24H2,1H3
InChIKeyRSQBDANEMJIELQ-UHFFFAOYSA-N
XLogP2.12
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 651263) is 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(Cc3ccccc3)C2C1.
What is the InChIKey of 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is RSQBDANEMJIELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-25-8-7-15-16(10-21)19(24)20(12-22,13-23)18(17(15)11-25)9-14-5-3-2-4-6-14/h2-7,17-18H,8-9,11,24H2,1H3.
What are the key properties of 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 329.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-benzyl-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 651263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).