N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

C38H36N4O5 — CID 118657284

About N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide

N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 118657284) has the molecular formula C38H36N4O5 and a molecular weight of 628.73 g/mol. Its IUPAC name is N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• PubChem CID: 118657284
• Molecular Formula: C38H36N4O5
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.27
• IUPAC Name: N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
• SMILES: CCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5ccc(O)c(N=O)c5)ccc4N)cc3)c2=O)cc1
• InChI: InChI=1S/C38H36N4O5/c1-2-24-3-5-27(6-4-24)32-22-42(21-25-15-17-47-18-16-25)23-33(37(32)44)38(45)40-30-11-7-26(8-12-30)31-19-28(9-13-34(31)39)29-10-14-36(43)35(20-29)41-46/h3-14,19-20,22-23,25,43H,2,15-18,21,39H2,1H3,(H,40,45)
• InChIKey: CNITWJFYBVPTAV-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 136.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The IUPAC name of N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 118657284) is N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The canonical SMILES for N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is CCc1ccc(-c2cn(CC3CCOCC3)cc(C(=O)Nc3ccc(-c4cc(-c5ccc(O)c(N=O)c5)ccc4N)cc3)c2=O)cc1.

What is the InChIKey of N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

The InChIKey is CNITWJFYBVPTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O5/c1-2-24-3-5-27(6-4-24)32-22-42(21-25-15-17-47-18-16-25)23-33(37(32)44)38(45)40-30-11-7-26(8-12-30)31-19-28(9-13-34(31)39)29-10-14-36(43)35(20-29)41-46/h3-14,19-20,22-23,25,43H,2,15-18,21,39H2,1H3,(H,40,45).

What are the key properties of N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?

N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 628.73 g/mol, XLogP of 7.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-amino-5-(4-hydroxy-3-nitrosophenyl)phenyl]phenyl]-5-(4-ethylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 118657284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).