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

C31H34Cl2N2O6 — CID 3906382

IUPACethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCC(C(=O)OCC)CC3)cc2)C(=O)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H34Cl2N2O6/c1-4-40-30(38)22-12-14-34(15-13-22)29(37)21-8-6-20(7-9-21)18-35-19(3)28(31(39)41-5-2)24(17-27(35)36)23-10-11-25(32)26(33)16-23/h6-11,16,22,24H,4-5,12-15,17-18H2,1-3H3
InChIKeyAQYSVQYGDZOYMC-UHFFFAOYSA-N
MW601.53 g/mol
LogP5.76
Rot. Bonds8

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

ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 3906382) has the molecular formula C31H34Cl2N2O6 and a molecular weight of 601.53 g/mol. Its IUPAC name is ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID3906382
Molecular FormulaC31H34Cl2N2O6
Molecular Weight601.53 g/mol
Exact Mass600.18
IUPAC Nameethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCC(C(=O)OCC)CC3)cc2)C(=O)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H34Cl2N2O6/c1-4-40-30(38)22-12-14-34(15-13-22)29(37)21-8-6-20(7-9-21)18-35-19(3)28(31(39)41-5-2)24(17-27(35)36)23-10-11-25(32)26(33)16-23/h6-11,16,22,24H,4-5,12-15,17-18H2,1-3H3
InChIKeyAQYSVQYGDZOYMC-UHFFFAOYSA-N
XLogP5.76
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.53
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 92517496
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-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761123
ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3945642
ethyl 4-(3,4-dichlorophenyl)-1-[[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5040796
ethyl 1-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 5013341
ethyl 1-[[4-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4538971
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
ethyl 4-[2-[4-(3,4-dichlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]acetyl]piperazine-1-carboxylate
CID 4535055
ethyl 1-[[5-(4-ethoxycarbonylpiperidine-1-carbonyl)furan-2-yl]methyl]-6-methyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 3409575
ethyl 1-[2-(cyclopropylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761302
ethyl 1-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4618074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 3906382) is ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCC(C(=O)OCC)CC3)cc2)C(=O)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is AQYSVQYGDZOYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O6/c1-4-40-30(38)22-12-14-34(15-13-22)29(37)21-8-6-20(7-9-21)18-35-19(3)28(31(39)41-5-2)24(17-27(35)36)23-10-11-25(32)26(33)16-23/h6-11,16,22,24H,4-5,12-15,17-18H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 601.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3906382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).