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

C22H23N5 — CID 646956

IUPAC6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIInChI=1S/C22H23N5/c1-2-27-11-10-17-18(12-23)21(26)22(14-24,15-25)20(19(17)13-27)9-8-16-6-4-3-5-7-16/h3-7,10,19-20H,2,8-9,11,13,26H2,1H3
InChIKeyYFGUHYWOMGEAEG-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.90
Rot. Bonds4

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

6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 646956) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID646956
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIInChI=1S/C22H23N5/c1-2-27-11-10-17-18(12-23)21(26)22(14-24,15-25)20(19(17)13-27)9-8-16-6-4-3-5-7-16/h3-7,10,19-20H,2,8-9,11,13,26H2,1H3
InChIKeyYFGUHYWOMGEAEG-UHFFFAOYSA-N
XLogP2.90
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.90
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-2-ethyl-8-(2-phenylethyl)-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-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 646956) is 6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1.
What is the InChIKey of 6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is YFGUHYWOMGEAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-2-27-11-10-17-18(12-23)21(26)22(14-24,15-25)20(19(17)13-27)9-8-16-6-4-3-5-7-16/h3-7,10,19-20H,2,8-9,11,13,26H2,1H3.
What are the key properties of 6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 357.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-ethyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 646956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).