dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C37H45Cl2N5O6S — CID 10169377

IUPACdimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CC3(CN4CCCC4=O)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C37H45Cl2N5O6S/c1-49-35(47)32-26(10-11-28-40-14-20-51-28)41-27(33(36(48)50-2)34(32)31-24(38)7-5-8-25(31)39)21-30(46)43-18-16-42(17-19-43)22-37(12-3-4-13-37)23-44-15-6-9-29(44)45/h5,7-8,14,20,34,41H,3-4,6,9-13,15-19,21-23H2,1-2H3
InChIKeyFGIHSQBZWXQIRS-UHFFFAOYSA-N
MW758.77 g/mol
LogP5.34
Rot. Bonds12

About dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10169377) has the molecular formula C37H45Cl2N5O6S and a molecular weight of 758.77 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10169377
Molecular FormulaC37H45Cl2N5O6S
Molecular Weight758.77 g/mol
Exact Mass757.25
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CC3(CN4CCCC4=O)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C37H45Cl2N5O6S/c1-49-35(47)32-26(10-11-28-40-14-20-51-28)41-27(33(36(48)50-2)34(32)31-24(38)7-5-8-25(31)39)21-30(46)43-18-16-42(17-19-43)22-37(12-3-4-13-37)23-44-15-6-9-29(44)45/h5,7-8,14,20,34,41H,3-4,6,9-13,15-19,21-23H2,1-2H3
InChIKeyFGIHSQBZWXQIRS-UHFFFAOYSA-N
XLogP5.34
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.77
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-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-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-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-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10169377) is dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-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-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-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-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CC3(CN4CCCC4=O)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FGIHSQBZWXQIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45Cl2N5O6S/c1-49-35(47)32-26(10-11-28-40-14-20-51-28)41-27(33(36(48)50-2)34(32)31-24(38)7-5-8-25(31)39)21-30(46)43-18-16-42(17-19-43)22-37(12-3-4-13-37)23-44-15-6-9-29(44)45/h5,7-8,14,20,34,41H,3-4,6,9-13,15-19,21-23H2,1-2H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 758.77 g/mol, XLogP of 5.34, 12 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-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10169377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).