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

C34H37N3O4 — CID 5025485

IUPACethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)C(=O)CC1c1ccccc1
InChIInChI=1S/C34H37N3O4/c1-3-41-34(40)32-25(2)37(31(38)22-30(32)28-14-8-5-9-15-28)24-27-13-10-16-29(21-27)33(39)36-19-17-35(18-20-36)23-26-11-6-4-7-12-26/h4-16,21,30H,3,17-20,22-24H2,1-2H3
InChIKeyJZFXFTKVNNJTGX-UHFFFAOYSA-N
MW551.69 g/mol
LogP5.00
Rot. Bonds8

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

ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 5025485) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
PubChem CID5025485
Molecular FormulaC34H37N3O4
Molecular Weight551.69 g/mol
Exact Mass551.28
IUPAC Nameethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)C(=O)CC1c1ccccc1
InChIInChI=1S/C34H37N3O4/c1-3-41-34(40)32-25(2)37(31(38)22-30(32)28-14-8-5-9-15-28)24-27-13-10-16-29(21-27)33(39)36-19-17-35(18-20-36)23-26-11-6-4-7-12-26/h4-16,21,30H,3,17-20,22-24H2,1-2H3
InChIKeyJZFXFTKVNNJTGX-UHFFFAOYSA-N
XLogP5.00
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4317880
ethyl 6-methyl-1-[[3-(4-methylpiperidine-1-carbonyl)phenyl]methyl]-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 42761190
ethyl 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4538971
ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761123
ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5126089
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3399911
ethyl 1-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761105
ethyl 4-(3-chlorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3365051
ethyl 1-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5013341
ethyl 4-(3-fluorophenyl)-1-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4040943
ethyl 4-(4-fluorophenyl)-1-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5206136
ethyl 4-(3-chlorophenyl)-1-[[3-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4016830

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate (CID 5025485) is ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)C(=O)CC1c1ccccc1.
What is the InChIKey of ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is JZFXFTKVNNJTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-3-41-34(40)32-25(2)37(31(38)22-30(32)28-14-8-5-9-15-28)24-27-13-10-16-29(21-27)33(39)36-19-17-35(18-20-36)23-26-11-6-4-7-12-26/h4-16,21,30H,3,17-20,22-24H2,1-2H3.
What are the key properties of ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 5025485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).