ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate

C33H33ClN4O6 — CID 4694624

About ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 4694624) has the molecular formula C33H33ClN4O6 and a molecular weight of 617.10 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 4694624
• Molecular Formula: C33H33ClN4O6
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.21
• IUPAC Name: ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)C(=O)CC1c1cccc(Cl)c1
• InChI: InChI=1S/C33H33ClN4O6/c1-3-44-33(41)31-22(2)37(30(39)20-29(31)24-7-5-9-26(34)19-24)21-23-6-4-8-25(18-23)32(40)36-16-14-35(15-17-36)27-10-12-28(13-11-27)38(42)43/h4-13,18-19,29H,3,14-17,20-21H2,1-2H3
• InChIKey: SLYNQLVXDALJTI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 113.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 4694624) is ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)C(=O)CC1c1cccc(Cl)c1.

What is the InChIKey of ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?

The InChIKey is SLYNQLVXDALJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4O6/c1-3-44-33(41)31-22(2)37(30(39)20-29(31)24-7-5-9-26(34)19-24)21-23-6-4-8-25(18-23)32(40)36-16-14-35(15-17-36)27-10-12-28(13-11-27)38(42)43/h4-13,18-19,29H,3,14-17,20-21H2,1-2H3.

What are the key properties of ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate?

ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 617.10 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3-chlorophenyl)-6-methyl-1-[[3-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 4694624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).