ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate

C27H30N6O4 — CID 118346249

About ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 118346249) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 118346249
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCOC(=O)CCN(C(=O)C1=CC(NC(=O)CNc2ccc(C#N)cc2)C(NC)C=C1)c1ccccn1
• InChI: InChI=1S/C27H30N6O4/c1-3-37-26(35)13-15-33(24-6-4-5-14-30-24)27(36)20-9-12-22(29-2)23(16-20)32-25(34)18-31-21-10-7-19(17-28)8-11-21/h4-12,14,16,22-23,29,31H,3,13,15,18H2,1-2H3,(H,32,34)
• InChIKey: XPJHLMOHEYGHKF-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 136.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate (CID 118346249) is ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)C1=CC(NC(=O)CNc2ccc(C#N)cc2)C(NC)C=C1)c1ccccn1.

What is the InChIKey of ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is XPJHLMOHEYGHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-3-37-26(35)13-15-33(24-6-4-5-14-30-24)27(36)20-9-12-22(29-2)23(16-20)32-25(34)18-31-21-10-7-19(17-28)8-11-21/h4-12,14,16,22-23,29,31H,3,13,15,18H2,1-2H3,(H,32,34).

What are the key properties of ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate?

ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 502.58 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-[[2-(4-cyanoanilino)acetyl]amino]-4-(methylamino)cyclohexa-1,5-diene-1-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 118346249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).