5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid

C30H24N4O8 — CID 168644495

About 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid

5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid (PubChem CID 168644495) has the molecular formula C30H24N4O8 and a molecular weight of 568.54 g/mol. Its IUPAC name is 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 168644495
• Molecular Formula: C30H24N4O8
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.16
• IUPAC Name: 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)Nc3ccc(O)c(C(=O)O)c3)c2)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C30H24N4O8/c1-41-29(39)24-23(16-7-4-3-5-8-16)21(15-31)26(32)34(25(24)30(40)42-2)19-10-6-9-17(13-19)27(36)33-18-11-12-22(35)20(14-18)28(37)38/h3-14,23,35H,32H2,1-2H3,(H,33,36)(H,37,38)
• InChIKey: HOIUGLHCXAOHGZ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 192.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid (CID 168644495) is 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)Nc3ccc(O)c(C(=O)O)c3)c2)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is HOIUGLHCXAOHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O8/c1-41-29(39)24-23(16-7-4-3-5-8-16)21(15-31)26(32)34(25(24)30(40)42-2)19-10-6-9-17(13-19)27(36)33-18-11-12-22(35)20(14-18)28(37)38/h3-14,23,35H,32H2,1-2H3,(H,33,36)(H,37,38).

What are the key properties of 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid?

5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 568.54 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]benzoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 168644495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).