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

C23H25N5 — CID 3156507

IUPAC6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(C(C)C)cc3)C2C1
InChIInChI=1S/C23H25N5/c1-4-28-10-9-18-19(11-24)22(27)23(13-25,14-26)21(20(18)12-28)17-7-5-16(6-8-17)15(2)3/h5-9,15,20-21H,4,10,12,27H2,1-3H3
InChIKeyGAMUXOLTMHKTAC-UHFFFAOYSA-N
MW371.49 g/mol
LogP3.56
Rot. Bonds3

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

6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3156507) has the molecular formula C23H25N5 and a molecular weight of 371.49 g/mol. Its IUPAC name is 6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3156507
Molecular FormulaC23H25N5
Molecular Weight371.49 g/mol
Exact Mass371.21
IUPAC Name6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(C(C)C)cc3)C2C1
InChIInChI=1S/C23H25N5/c1-4-28-10-9-18-19(11-24)22(27)23(13-25,14-26)21(20(18)12-28)17-7-5-16(6-8-17)15(2)3/h5-9,15,20-21H,4,10,12,27H2,1-3H3
InChIKeyGAMUXOLTMHKTAC-UHFFFAOYSA-N
XLogP3.56
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.56
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-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3156507) is 6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(C(C)C)cc3)C2C1.
What is the InChIKey of 6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is GAMUXOLTMHKTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5/c1-4-28-10-9-18-19(11-24)22(27)23(13-25,14-26)21(20(18)12-28)17-7-5-16(6-8-17)15(2)3/h5-9,15,20-21H,4,10,12,27H2,1-3H3.
What are the key properties of 6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-ethyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 371.49 g/mol, XLogP of 3.56, 3 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-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3156507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).