(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C22H18N4O3 — CID 990162

IUPAC(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCCOc1cc2c(cc1/C=C1/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c31)OCO2
InChIInChI=1S/C22H18N4O3/c1-4-27-17-7-19-18(28-10-29-19)6-13(17)5-14-11(2)15(8-23)21-20(14)12(3)16(9-24)22(25)26-21/h5-7H,4,10H2,1-3H3,(H2,25,26)/b14-5-
InChIKeyKOPLNRUZENNVSC-RZNTYIFUSA-N
MW386.41 g/mol
LogP3.82
Rot. Bonds3

About (5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 990162) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID990162
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCCOc1cc2c(cc1/C=C1/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c31)OCO2
InChIInChI=1S/C22H18N4O3/c1-4-27-17-7-19-18(28-10-29-19)6-13(17)5-14-11(2)15(8-23)21-20(14)12(3)16(9-24)22(25)26-21/h5-7H,4,10H2,1-3H3,(H2,25,26)/b14-5-
InChIKeyKOPLNRUZENNVSC-RZNTYIFUSA-N
XLogP3.82
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of (5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 990162) is (5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for (5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for (5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is CCOc1cc2c(cc1/C=C1/C(C)=C(C#N)c3nc(N)c(C#N)c(C)c31)OCO2.
What is the InChIKey of (5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is KOPLNRUZENNVSC-RZNTYIFUSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-4-27-17-7-19-18(28-10-29-19)6-13(17)5-14-11(2)15(8-23)21-20(14)12(3)16(9-24)22(25)26-21/h5-7H,4,10H2,1-3H3,(H2,25,26)/b14-5-.
What are the key properties of (5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 386.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 990162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).