2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C24H22N4O2 — CID 135822989

IUPAC2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESC=CCc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(OCC)c1O
InChIInChI=1S/C24H22N4O2/c1-5-7-16-8-15(10-20(23(16)29)30-6-2)9-17-13(3)18(11-25)22-21(17)14(4)19(12-26)24(27)28-22/h5,8-10,29H,1,6-7H2,2-4H3,(H2,27,28)
InChIKeyKVAOVZRNWKNHGH-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.53
Rot. Bonds5

About 2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 135822989) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID135822989
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESC=CCc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(OCC)c1O
InChIInChI=1S/C24H22N4O2/c1-5-7-16-8-15(10-20(23(16)29)30-6-2)9-17-13(3)18(11-25)22-21(17)14(4)19(12-26)24(27)28-22/h5,8-10,29H,1,6-7H2,2-4H3,(H2,27,28)
InChIKeyKVAOVZRNWKNHGH-UHFFFAOYSA-N
XLogP4.53
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of 2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 135822989) is 2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is C=CCc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(OCC)c1O.
What is the InChIKey of 2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is KVAOVZRNWKNHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-5-7-16-8-15(10-20(23(16)29)30-6-2)9-17-13(3)18(11-25)22-21(17)14(4)19(12-26)24(27)28-22/h5,8-10,29H,1,6-7H2,2-4H3,(H2,27,28).
What are the key properties of 2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 398.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 135822989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).