4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

C31H33Cl2N3O7S — CID 70341445

IUPAC4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(C)(C)C(=O)N1CCN(C(=O)CC2=C(C(=O)O)C(c3c(Cl)cccc3Cl)C(C(=O)O)=C(C[S@](=O)c3ccccc3)N2)CC1
InChIInChI=1S/C31H33Cl2N3O7S/c1-31(2,3)30(42)36-14-12-35(13-15-36)23(37)16-21-25(28(38)39)27(24-19(32)10-7-11-20(24)33)26(29(40)41)22(34-21)17-44(43)18-8-5-4-6-9-18/h4-11,27,34H,12-17H2,1-3H3,(H,38,39)(H,40,41)/t27?,44-/m0/s1
InChIKeyPDHYNGHPDDVRLA-DTCRJPPPSA-N
MW662.59 g/mol
LogP4.27
Rot. Bonds8

About 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid

4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70341445) has the molecular formula C31H33Cl2N3O7S and a molecular weight of 662.59 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70341445
Molecular FormulaC31H33Cl2N3O7S
Molecular Weight662.59 g/mol
Exact Mass661.14
IUPAC Name4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(C)(C)C(=O)N1CCN(C(=O)CC2=C(C(=O)O)C(c3c(Cl)cccc3Cl)C(C(=O)O)=C(C[S@](=O)c3ccccc3)N2)CC1
InChIInChI=1S/C31H33Cl2N3O7S/c1-31(2,3)30(42)36-14-12-35(13-15-36)23(37)16-21-25(28(38)39)27(24-19(32)10-7-11-20(24)33)26(29(40)41)22(34-21)17-44(43)18-8-5-4-6-9-18/h4-11,27,34H,12-17H2,1-3H3,(H,38,39)(H,40,41)/t27?,44-/m0/s1
InChIKeyPDHYNGHPDDVRLA-DTCRJPPPSA-N
XLogP4.27
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.59
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid with MolForge

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Related Compounds

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
4-(2,6-dichlorophenyl)-2-[(2-methoxyphenyl)sulfinylmethyl]-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70204220
dimethyl (4S)-2-(benzenesulfinylmethyl)-4-(2,6-dichlorophenyl)-6-[2-[4-(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 20638473
4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(2-pyridin-2-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70204041
4-(2,6-dichlorophenyl)-2-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70204420
dimethyl 4-(2,6-dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-phenacyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70203648
dimethyl 4-(2,6-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperazin-1-ylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67575246
dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70204737
4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)butyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70149134
4-(2,6-dichlorophenyl)-2-[2-[4-[8-(diethylamino)-3-bicyclo[3.2.1]octanyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70149239
1-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110366169
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]piperazin-1-yl]methyl]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10284471

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70341445) is 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC(C)(C)C(=O)N1CCN(C(=O)CC2=C(C(=O)O)C(c3c(Cl)cccc3Cl)C(C(=O)O)=C(C[S@](=O)c3ccccc3)N2)CC1.
What is the InChIKey of 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is PDHYNGHPDDVRLA-DTCRJPPPSA-N. The full InChI is InChI=1S/C31H33Cl2N3O7S/c1-31(2,3)30(42)36-14-12-35(13-15-36)23(37)16-21-25(28(38)39)27(24-19(32)10-7-11-20(24)33)26(29(40)41)22(34-21)17-44(43)18-8-5-4-6-9-18/h4-11,27,34H,12-17H2,1-3H3,(H,38,39)(H,40,41)/t27?,44-/m0/s1.
What are the key properties of 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 662.59 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-6-[[(S)-phenylsulfinyl]methyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70341445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).