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

C22H23N5 — CID 657598

IUPAC6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C22H23N5/c1-14(2)27-9-8-17-18(10-23)21(26)22(12-24,13-25)20(19(17)11-27)16-6-4-15(3)5-7-16/h4-8,14,19-20H,9,11,26H2,1-3H3
InChIKeyRUBGSNGIOBLHOB-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.13
Rot. Bonds2

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

6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 657598) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID657598
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C22H23N5/c1-14(2)27-9-8-17-18(10-23)21(26)22(12-24,13-25)20(19(17)11-27)16-6-4-15(3)5-7-16/h4-8,14,19-20H,9,11,26H2,1-3H3
InChIKeyRUBGSNGIOBLHOB-UHFFFAOYSA-N
XLogP3.13
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.13
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-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 657598) is 6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of 6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is RUBGSNGIOBLHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-14(2)27-9-8-17-18(10-23)21(26)22(12-24,13-25)20(19(17)11-27)16-6-4-15(3)5-7-16/h4-8,14,19-20H,9,11,26H2,1-3H3.
What are the key properties of 6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(4-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 357.46 g/mol, XLogP of 3.13, 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-methylphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 657598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).