dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate

C30H33Cl2N3O7S — CID 57046174

IUPACdimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CS(=O)c2ccc(OC)cc2)N=C(CC(=O)N2CCN(C)CC2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C30H33Cl2N3O7S/c1-34-12-14-35(15-13-34)24(36)16-22-26(29(37)41-3)28(25-20(31)6-5-7-21(25)32)27(30(38)42-4)23(33-22)17-43(39)19-10-8-18(40-2)9-11-19/h5-11,26,28H,12-17H2,1-4H3
InChIKeyYMKRGSUJUNRLCD-UHFFFAOYSA-N
MW650.58 g/mol
LogP3.73
Rot. Bonds9

About dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57046174) has the molecular formula C30H33Cl2N3O7S and a molecular weight of 650.58 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID57046174
Molecular FormulaC30H33Cl2N3O7S
Molecular Weight650.58 g/mol
Exact Mass649.14
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CS(=O)c2ccc(OC)cc2)N=C(CC(=O)N2CCN(C)CC2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C30H33Cl2N3O7S/c1-34-12-14-35(15-13-34)24(36)16-22-26(29(37)41-3)28(25-20(31)6-5-7-21(25)32)27(30(38)42-4)23(33-22)17-43(39)19-10-8-18(40-2)9-11-19/h5-11,26,28H,12-17H2,1-4H3
InChIKeyYMKRGSUJUNRLCD-UHFFFAOYSA-N
XLogP3.73
TPSA114.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfonylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54562421
4-(2,6-dichlorophenyl)-2-[(4-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70200858
dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 90743259
dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91523342
dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91415454
dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91368399
dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-hydroxy-8-propan-2-yl-3-bicyclo[3.2.1]octanyl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91373383
2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid
CID 91128229
dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91556998
dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-1-yl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91059496
dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91568575
dimethyl 6-[2-[4-(8-butyl-8-hydroxy-3-bicyclo[3.2.1]octanyl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91424869

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 57046174) is dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CS(=O)c2ccc(OC)cc2)N=C(CC(=O)N2CCN(C)CC2)C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YMKRGSUJUNRLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N3O7S/c1-34-12-14-35(15-13-34)24(36)16-22-26(29(37)41-3)28(25-20(31)6-5-7-21(25)32)27(30(38)42-4)23(33-22)17-43(39)19-10-8-18(40-2)9-11-19/h5-11,26,28H,12-17H2,1-4H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 650.58 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57046174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).