ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C27H29Cl2N3O4 — CID 42761253

IUPACethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C27H29Cl2N3O4/c1-3-36-27(35)26-18(2)32(24(33)16-21(26)19-8-10-20(28)11-9-19)17-25(34)31-14-12-30(13-15-31)23-7-5-4-6-22(23)29/h4-11,21H,3,12-17H2,1-2H3
InChIKeyGYJSXDVUAHFPTH-UHFFFAOYSA-N
MW530.45 g/mol
LogP4.50
Rot. Bonds6

About ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761253) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42761253
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Nameethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C(=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C27H29Cl2N3O4/c1-3-36-27(35)26-18(2)32(24(33)16-21(26)19-8-10-20(28)11-9-19)17-25(34)31-14-12-30(13-15-31)23-7-5-4-6-22(23)29/h4-11,21H,3,12-17H2,1-2H3
InChIKeyGYJSXDVUAHFPTH-UHFFFAOYSA-N
XLogP4.50
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydropyridine-5-carboxylate
CID 7249189
ethyl 1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 4545455
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 6-methyl-2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 42761462
ethyl 4-(4-fluorophenyl)-6-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761312
ethyl 6-methyl-4-(3-methylphenyl)-2-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydropyridine-5-carboxylate
CID 3501939
ethyl 4-(3,4-dichlorophenyl)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761305
ethyl 4-(4-chlorophenyl)-1-[2-(cyclopropylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4003631
ethyl (4S)-4-(4-chlorophenyl)-1-[2-(cyclopropylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 7283283
ethyl 4-(4-chlorophenyl)-6-methyl-2-oxo-1-[2-oxo-2-(pentylamino)ethyl]-3,4-dihydropyridine-5-carboxylate
CID 4001482
ethyl 6-methyl-2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-(4-phenylmethoxyphenyl)-3,4-dihydropyridine-5-carboxylate
CID 3981820
ethyl 4-(4-chlorophenyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761258

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42761253) is ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C(=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is GYJSXDVUAHFPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c1-3-36-27(35)26-18(2)32(24(33)16-21(26)19-8-10-20(28)11-9-19)17-25(34)31-14-12-30(13-15-31)23-7-5-4-6-22(23)29/h4-11,21H,3,12-17H2,1-2H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 530.45 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).