(5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C22H19ClN4O — CID 5439598

About (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

(5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 5439598) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

• Compound Name: (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
• PubChem CID: 5439598
• Molecular Formula: C22H19ClN4O
• Molecular Weight: 390.87 g/mol
• Exact Mass: 390.12
• IUPAC Name: (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
• SMILES: CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(OC(C)C)c(Cl)c1
• InChI: InChI=1S/C22H19ClN4O/c1-11(2)28-19-6-5-14(8-18(19)23)7-15-12(3)16(9-24)21-20(15)13(4)17(10-25)22(26)27-21/h5-8,11H,1-4H3,(H2,26,27)/b15-7+
• InChIKey: GKDDFKKGKDUZBR-VIZOYTHASA-N
• XLogP: 5.14
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.87
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The IUPAC name of (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 5439598) is (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

What is the SMILES notation for (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The canonical SMILES for (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(OC(C)C)c(Cl)c1.

What is the InChIKey of (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The InChIKey is GKDDFKKGKDUZBR-VIZOYTHASA-N. The full InChI is InChI=1S/C22H19ClN4O/c1-11(2)28-19-6-5-14(8-18(19)23)7-15-12(3)16(9-24)21-20(15)13(4)17(10-25)22(26)27-21/h5-8,11H,1-4H3,(H2,26,27)/b15-7+.

What are the key properties of (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

(5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 390.87 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-amino-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 5439598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).