5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile

C20H18N4O2 — CID 4665815

IUPAC5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
SMILESCOc1ccc(C2C3CCC=C3C(C#N)=C(N)C2(C#N)C#N)c(OC)c1
InChIInChI=1S/C20H18N4O2/c1-25-12-6-7-15(17(8-12)26-2)18-14-5-3-4-13(14)16(9-21)19(24)20(18,10-22)11-23/h4,6-8,14,18H,3,5,24H2,1-2H3
InChIKeySBIMLFLLINPJFB-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.91
Rot. Bonds3

About 5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile

5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile (PubChem CID 4665815) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile.

Molecular Properties

Compound Name5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
PubChem CID4665815
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
SMILESCOc1ccc(C2C3CCC=C3C(C#N)=C(N)C2(C#N)C#N)c(OC)c1
InChIInChI=1S/C20H18N4O2/c1-25-12-6-7-15(17(8-12)26-2)18-14-5-3-4-13(14)16(9-21)19(24)20(18,10-22)11-23/h4,6-8,14,18H,3,5,24H2,1-2H3
InChIKeySBIMLFLLINPJFB-UHFFFAOYSA-N
XLogP2.91
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The IUPAC name of 5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile (CID 4665815) is 5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile.
What is the SMILES notation for 5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The canonical SMILES for 5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile is COc1ccc(C2C3CCC=C3C(C#N)=C(N)C2(C#N)C#N)c(OC)c1.
What is the InChIKey of 5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The InChIKey is SBIMLFLLINPJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-25-12-6-7-15(17(8-12)26-2)18-14-5-3-4-13(14)16(9-21)19(24)20(18,10-22)11-23/h4,6-8,14,18H,3,5,24H2,1-2H3.
What are the key properties of 5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(2,4-dimethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile is sourced from PubChem (CID 4665815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).