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

C21H21N5 — CID 647683

IUPAC6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIInChI=1S/C21H21N5/c1-26-10-9-16-17(11-22)20(25)21(13-23,14-24)19(18(16)12-26)8-7-15-5-3-2-4-6-15/h2-6,9,18-19H,7-8,10,12,25H2,1H3
InChIKeyWZGYXEQKTWLZDZ-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.51
Rot. Bonds3

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

6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 647683) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID647683
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIInChI=1S/C21H21N5/c1-26-10-9-16-17(11-22)20(25)21(13-23,14-24)19(18(16)12-26)8-7-15-5-3-2-4-6-15/h2-6,9,18-19H,7-8,10,12,25H2,1H3
InChIKeyWZGYXEQKTWLZDZ-UHFFFAOYSA-N
XLogP2.51
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.51
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-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 647683) is 6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1.
What is the InChIKey of 6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is WZGYXEQKTWLZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-26-10-9-16-17(11-22)20(25)21(13-23,14-24)19(18(16)12-26)8-7-15-5-3-2-4-6-15/h2-6,9,18-19H,7-8,10,12,25H2,1H3.
What are the key properties of 6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 343.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 647683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).