2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid

C33H28N4O5 — CID 145054985

About 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid

2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid (PubChem CID 145054985) has the molecular formula C33H28N4O5 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
• PubChem CID: 145054985
• Molecular Formula: C33H28N4O5
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.21
• IUPAC Name: 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid
• SMILES: C/C=C(\C=C(/N)c1cc(C(=O)O)cc(C2C=C(c3ccc(N(c4ccccc4)c4ccccc4)o3)C=CN2)n1)C(=O)O
• InChI: InChI=1S/C33H28N4O5/c1-2-21(32(38)39)17-26(34)27-19-23(33(40)41)20-29(36-27)28-18-22(15-16-35-28)30-13-14-31(42-30)37(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h2-20,28,35H,34H2,1H3,(H,38,39)(H,40,41)/b21-2+,26-17-
• InChIKey: VRTQITXDNVIQQD-LCJGEEPTSA-N
• XLogP: 6.41
• TPSA: 141.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid (CID 145054985) is 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid is C/C=C(\C=C(/N)c1cc(C(=O)O)cc(C2C=C(c3ccc(N(c4ccccc4)c4ccccc4)o3)C=CN2)n1)C(=O)O.

What is the InChIKey of 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?

The InChIKey is VRTQITXDNVIQQD-LCJGEEPTSA-N. The full InChI is InChI=1S/C33H28N4O5/c1-2-21(32(38)39)17-26(34)27-19-23(33(40)41)20-29(36-27)28-18-22(15-16-35-28)30-13-14-31(42-30)37(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h2-20,28,35H,34H2,1H3,(H,38,39)(H,40,41)/b21-2+,26-17-.

What are the key properties of 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid?

2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid has a molecular weight of 560.61 g/mol, XLogP of 6.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z,3E)-1-amino-3-carboxypenta-1,3-dienyl]-6-[4-[5-(N-phenylanilino)furan-2-yl]-1,2-dihydropyridin-2-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145054985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).