dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C32H39Cl2N5O5S — CID 10122613

IUPACdimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CCCN(C)C3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C32H39Cl2N5O5S/c1-37-12-5-6-20(19-37)38-13-15-39(16-14-38)26(40)18-24-29(32(42)44-3)30(27-21(33)7-4-8-22(27)34)28(31(41)43-2)23(36-24)9-10-25-35-11-17-45-25/h4,7-8,11,17,20,30,36H,5-6,9-10,12-16,18-19H2,1-3H3
InChIKeyODMSPAXFPQYGPN-UHFFFAOYSA-N
MW676.67 g/mol
LogP4.25
Rot. Bonds9

About dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10122613) has the molecular formula C32H39Cl2N5O5S and a molecular weight of 676.67 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10122613
Molecular FormulaC32H39Cl2N5O5S
Molecular Weight676.67 g/mol
Exact Mass675.20
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CCCN(C)C3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C32H39Cl2N5O5S/c1-37-12-5-6-20(19-37)38-13-15-39(16-14-38)26(40)18-24-29(32(42)44-3)30(27-21(33)7-4-8-22(27)34)28(31(41)43-2)23(36-24)9-10-25-35-11-17-45-25/h4,7-8,11,17,20,30,36H,5-6,9-10,12-16,18-19H2,1-3H3
InChIKeyODMSPAXFPQYGPN-UHFFFAOYSA-N
XLogP4.25
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.67
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10122613) is dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CCCN(C)C3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ODMSPAXFPQYGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N5O5S/c1-37-12-5-6-20(19-37)38-13-15-39(16-14-38)26(40)18-24-29(32(42)44-3)30(27-21(33)7-4-8-22(27)34)28(31(41)43-2)23(36-24)9-10-25-35-11-17-45-25/h4,7-8,11,17,20,30,36H,5-6,9-10,12-16,18-19H2,1-3H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 676.67 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10122613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).