(7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile

C21H20N4 — CID 678520

IUPAC(7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
SMILESCc1cc(C)c([C@@H]2[C@H]3CCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)c1
InChIInChI=1S/C21H20N4/c1-12-7-13(2)18(14(3)8-12)19-16-6-4-5-15(16)17(9-22)20(25)21(19,10-23)11-24/h5,7-8,16,19H,4,6,25H2,1-3H3/t16-,19-/m0/s1
InChIKeyQWKHHQOBOXPDAH-LPHOPBHVSA-N
MW328.42 g/mol
LogP3.82
Rot. Bonds1

About (7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile

(7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile (PubChem CID 678520) has the molecular formula C21H20N4 and a molecular weight of 328.42 g/mol. Its IUPAC name is (7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile.

Molecular Properties

Compound Name(7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
PubChem CID678520
Molecular FormulaC21H20N4
Molecular Weight328.42 g/mol
Exact Mass328.17
IUPAC Name(7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
SMILESCc1cc(C)c([C@@H]2[C@H]3CCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)c1
InChIInChI=1S/C21H20N4/c1-12-7-13(2)18(14(3)8-12)19-16-6-4-5-15(16)17(9-22)20(25)21(19,10-23)11-24/h5,7-8,16,19H,4,6,25H2,1-3H3/t16-,19-/m0/s1
InChIKeyQWKHHQOBOXPDAH-LPHOPBHVSA-N
XLogP3.82
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The IUPAC name of (7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile (CID 678520) is (7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile.
What is the SMILES notation for (7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The canonical SMILES for (7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile is Cc1cc(C)c([C@@H]2[C@H]3CCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)c1.
What is the InChIKey of (7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The InChIKey is QWKHHQOBOXPDAH-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H20N4/c1-12-7-13(2)18(14(3)8-12)19-16-6-4-5-15(16)17(9-22)20(25)21(19,10-23)11-24/h5,7-8,16,19H,4,6,25H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of (7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
(7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile has a molecular weight of 328.42 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aR)-5-amino-7-(2,4,6-trimethylphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile is sourced from PubChem (CID 678520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).