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

C24H27N5 — CID 3154794

IUPAC6-amino-8-(4-tert-butylphenyl)-2-ethyl-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)C)cc3)C2C1
InChIInChI=1S/C24H27N5/c1-5-29-11-10-18-19(12-25)22(28)24(14-26,15-27)21(20(18)13-29)16-6-8-17(9-7-16)23(2,3)4/h6-10,20-21H,5,11,13,28H2,1-4H3
InChIKeyKPSQNEAHAHLMMD-UHFFFAOYSA-N
MW385.52 g/mol
LogP3.73
Rot. Bonds2

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

6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3154794) has the molecular formula C24H27N5 and a molecular weight of 385.52 g/mol. Its IUPAC name is 6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3154794
Molecular FormulaC24H27N5
Molecular Weight385.52 g/mol
Exact Mass385.23
IUPAC Name6-amino-8-(4-tert-butylphenyl)-2-ethyl-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)C)cc3)C2C1
InChIInChI=1S/C24H27N5/c1-5-29-11-10-18-19(12-25)22(28)24(14-26,15-27)21(20(18)13-29)16-6-8-17(9-7-16)23(2,3)4/h6-10,20-21H,5,11,13,28H2,1-4H3
InChIKeyKPSQNEAHAHLMMD-UHFFFAOYSA-N
XLogP3.73
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.73
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-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3154794) is 6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(4-tert-butylphenyl)-2-ethyl-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)C)cc3)C2C1.
What is the InChIKey of 6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is KPSQNEAHAHLMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5/c1-5-29-11-10-18-19(12-25)22(28)24(14-26,15-27)21(20(18)13-29)16-6-8-17(9-7-16)23(2,3)4/h6-10,20-21H,5,11,13,28H2,1-4H3.
What are the key properties of 6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 385.52 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(4-tert-butylphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3154794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).