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

C22H21N5O — CID 650957

IUPAC2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIInChI=1S/C22H21N5O/c1-15(28)27-10-9-17-18(11-23)21(26)22(13-24,14-25)20(19(17)12-27)8-7-16-5-3-2-4-6-16/h2-6,9,19-20H,7-8,10,12,26H2,1H3
InChIKeyAUYWZVBGWIZYPZ-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.42
Rot. Bonds3

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

2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 650957) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID650957
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
InChIInChI=1S/C22H21N5O/c1-15(28)27-10-9-17-18(11-23)21(26)22(13-24,14-25)20(19(17)12-27)8-7-16-5-3-2-4-6-16/h2-6,9,19-20H,7-8,10,12,26H2,1H3
InChIKeyAUYWZVBGWIZYPZ-UHFFFAOYSA-N
XLogP2.42
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.42
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 2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 650957) is 2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1.
What is the InChIKey of 2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is AUYWZVBGWIZYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-15(28)27-10-9-17-18(11-23)21(26)22(13-24,14-25)20(19(17)12-27)8-7-16-5-3-2-4-6-16/h2-6,9,19-20H,7-8,10,12,26H2,1H3.
What are the key properties of 2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 371.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-amino-8-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 650957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).