(8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C28H27N5 — CID 93050824

IUPAC(8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)c1ccc([C@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C28H27N5/c1-19(2)21-8-10-22(11-9-21)26-25-16-33(15-20-6-4-3-5-7-20)13-12-23(25)24(14-29)27(32)28(26,17-30)18-31/h3-12,19,25-26H,13,15-16,32H2,1-2H3/t25-,26+/m1/s1
InChIKeyWBPJOHJTCZOJLN-FTJBHMTQSA-N
MW433.56 g/mol
LogP4.74
Rot. Bonds4

About (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 93050824) has the molecular formula C28H27N5 and a molecular weight of 433.56 g/mol. Its IUPAC name is (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID93050824
Molecular FormulaC28H27N5
Molecular Weight433.56 g/mol
Exact Mass433.23
IUPAC Name(8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)c1ccc([C@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C28H27N5/c1-19(2)21-8-10-22(11-9-21)26-25-16-33(15-20-6-4-3-5-7-20)13-12-23(25)24(14-29)27(32)28(26,17-30)18-31/h3-12,19,25-26H,13,15-16,32H2,1-2H3/t25-,26+/m1/s1
InChIKeyWBPJOHJTCZOJLN-FTJBHMTQSA-N
XLogP4.74
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-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 (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 93050824) is (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(C)c1ccc([C@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is WBPJOHJTCZOJLN-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H27N5/c1-19(2)21-8-10-22(11-9-21)26-25-16-33(15-20-6-4-3-5-7-20)13-12-23(25)24(14-29)27(32)28(26,17-30)18-31/h3-12,19,25-26H,13,15-16,32H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 433.56 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 93050824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).