(8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H21N5 — CID 51403427

IUPAC(8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccc(C)c3)[C@H]2C1
InChIInChI=1S/C21H21N5/c1-3-26-8-7-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)15-6-4-5-14(2)9-15/h4-7,9,18-19H,3,8,11,25H2,1-2H3/t18-,19-/m0/s1
InChIKeyRJSLZGNOQZNJLA-OALUTQOASA-N
MW343.43 g/mol
LogP2.74
Rot. Bonds2

About (8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 51403427) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is (8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID51403427
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name(8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccc(C)c3)[C@H]2C1
InChIInChI=1S/C21H21N5/c1-3-26-8-7-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)15-6-4-5-14(2)9-15/h4-7,9,18-19H,3,8,11,25H2,1-2H3/t18-,19-/m0/s1
InChIKeyRJSLZGNOQZNJLA-OALUTQOASA-N
XLogP2.74
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.74
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 (8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 51403427) is (8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccc(C)c3)[C@H]2C1.
What is the InChIKey of (8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is RJSLZGNOQZNJLA-OALUTQOASA-N. The full InChI is InChI=1S/C21H21N5/c1-3-26-8-7-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)15-6-4-5-14(2)9-15/h4-7,9,18-19H,3,8,11,25H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 343.43 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-6-amino-2-ethyl-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 51403427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).