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

C37H46Cl4N4O6S — CID 20638473

IUPACdimethyl (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
SMILESCCN1C2CCC1CC(N1CCN(C(=O)CC3=C(C(=O)OC)[C@H](c4c(Cl)cccc4Cl)C(C(=O)OC)=C(CS(=O)c4ccccc4)N3)CC1)C2.Cl.Cl
InChIInChI=1S/C37H44Cl2N4O6S.2ClH/c1-4-43-23-13-14-24(43)20-25(19-23)41-15-17-42(18-16-41)31(44)21-29-33(36(45)48-2)35(32-27(38)11-8-12-28(32)39)34(37(46)49-3)30(40-29)22-50(47)26-9-6-5-7-10-26;;/h5-12,23-25,35,40H,4,13-22H2,1-3H3;2*1H/t23?,24?,25?,35-,50?;;/m0../s1
InChIKeyWAAQJAVRXIUKHP-ZWWAQHDDSA-N
MW816.68 g/mol
LogP5.74
Rot. Bonds10

About 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

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 (PubChem CID 20638473) has the molecular formula C37H46Cl4N4O6S and a molecular weight of 816.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID20638473
Molecular FormulaC37H46Cl4N4O6S
Molecular Weight816.68 g/mol
Exact Mass814.19
IUPAC Namedimethyl (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
SMILESCCN1C2CCC1CC(N1CCN(C(=O)CC3=C(C(=O)OC)[C@H](c4c(Cl)cccc4Cl)C(C(=O)OC)=C(CS(=O)c4ccccc4)N3)CC1)C2.Cl.Cl
InChIInChI=1S/C37H44Cl2N4O6S.2ClH/c1-4-43-23-13-14-24(43)20-25(19-23)41-15-17-42(18-16-41)31(44)21-29-33(36(45)48-2)35(32-27(38)11-8-12-28(32)39)34(37(46)49-3)30(40-29)22-50(47)26-9-6-5-7-10-26;;/h5-12,23-25,35,40H,4,13-22H2,1-3H3;2*1H/t23?,24?,25?,35-,50?;;/m0../s1
InChIKeyWAAQJAVRXIUKHP-ZWWAQHDDSA-N
XLogP5.74
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.68
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C2CCC1CC(N1CCN(C(=O)CC3=C(C(=O)OC)[C@H](c4c(Cl)cccc4Cl)C(C(=O)OC)=C(CS(=O)c4ccccc4)N3)CC1)C2.Cl.Cl.
What is the InChIKey of 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?
The InChIKey is WAAQJAVRXIUKHP-ZWWAQHDDSA-N. The full InChI is InChI=1S/C37H44Cl2N4O6S.2ClH/c1-4-43-23-13-14-24(43)20-25(19-23)41-15-17-42(18-16-41)31(44)21-29-33(36(45)48-2)35(32-27(38)11-8-12-28(32)39)34(37(46)49-3)30(40-29)22-50(47)26-9-6-5-7-10-26;;/h5-12,23-25,35,40H,4,13-22H2,1-3H3;2*1H/t23?,24?,25?,35-,50?;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 816.68 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20638473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).