2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C29H25N5O3 — CID 990166

About 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 990166) has the molecular formula C29H25N5O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 990166
• Molecular Formula: C29H25N5O3
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.20
• IUPAC Name: 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C29H25N5O3/c1-16-5-8-20(9-6-16)33-26(35)15-37-24-10-7-19(12-25(24)36-4)11-21-17(2)22(13-30)28-27(21)18(3)23(14-31)29(32)34-28/h5-12H,15H2,1-4H3,(H2,32,34)(H,33,35)
• InChIKey: BRHYFWSOLCWPIP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 134.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 990166) is 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)ccc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is BRHYFWSOLCWPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3/c1-16-5-8-20(9-6-16)33-26(35)15-37-24-10-7-19(12-25(24)36-4)11-21-17(2)22(13-30)28-27(21)18(3)23(14-31)29(32)34-28/h5-12H,15H2,1-4H3,(H2,32,34)(H,33,35).

What are the key properties of 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 491.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 990166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).