(7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile

C22H22N4O2 — CID 1104159

IUPAC(7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
SMILESCCOc1ccc(OCC)c([C@@H]2[C@@H]3CCC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIInChI=1S/C22H22N4O2/c1-3-27-14-8-9-19(28-4-2)17(10-14)20-16-7-5-6-15(16)18(11-23)21(26)22(20,12-24)13-25/h6,8-10,16,20H,3-5,7,26H2,1-2H3/t16-,20+/m1/s1
InChIKeyMZSCQJOHTYMNIF-UZLBHIALSA-N
MW374.44 g/mol
LogP3.69
Rot. Bonds5

About (7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile

(7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile (PubChem CID 1104159) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile.

Molecular Properties

Compound Name(7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
PubChem CID1104159
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
SMILESCCOc1ccc(OCC)c([C@@H]2[C@@H]3CCC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIInChI=1S/C22H22N4O2/c1-3-27-14-8-9-19(28-4-2)17(10-14)20-16-7-5-6-15(16)18(11-23)21(26)22(20,12-24)13-25/h6,8-10,16,20H,3-5,7,26H2,1-2H3/t16-,20+/m1/s1
InChIKeyMZSCQJOHTYMNIF-UZLBHIALSA-N
XLogP3.69
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.69
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 (7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The IUPAC name of (7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile (CID 1104159) is (7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile.
What is the SMILES notation for (7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The canonical SMILES for (7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile is CCOc1ccc(OCC)c([C@@H]2[C@@H]3CCC=C3C(C#N)=C(N)C2(C#N)C#N)c1.
What is the InChIKey of (7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The InChIKey is MZSCQJOHTYMNIF-UZLBHIALSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-27-14-8-9-19(28-4-2)17(10-14)20-16-7-5-6-15(16)18(11-23)21(26)22(20,12-24)13-25/h6,8-10,16,20H,3-5,7,26H2,1-2H3/t16-,20+/m1/s1.
What are the key properties of (7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
(7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-5-amino-7-(2,5-diethoxyphenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile is sourced from PubChem (CID 1104159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).