2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C27H21N5O4 — CID 5200881

About 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 5200881) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
• PubChem CID: 5200881
• Molecular Formula: C27H21N5O4
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.16
• IUPAC Name: 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
• SMILES: COc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H21N5O4/c1-15-20(25-16(2)22(13-29)27(30)31-26(25)21(15)12-28)10-17-7-8-23(24(11-17)35-3)36-14-18-5-4-6-19(9-18)32(33)34/h4-11H,14H2,1-3H3,(H2,30,31)
• InChIKey: HJBJFSBMIZTUQV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 148.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The IUPAC name of 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 5200881) is 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

What is the SMILES notation for 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The canonical SMILES for 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is COc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

The InChIKey is HJBJFSBMIZTUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O4/c1-15-20(25-16(2)22(13-29)27(30)31-26(25)21(15)12-28)10-17-7-8-23(24(11-17)35-3)36-14-18-5-4-6-19(9-18)32(33)34/h4-11H,14H2,1-3H3,(H2,30,31).

What are the key properties of 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?

2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 479.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 5200881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).