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

C38H49Cl2N5O5S — CID 10123192

IUPACdimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CC3(CNC4CCCC4)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C38H49Cl2N5O5S/c1-49-36(47)33-28(12-13-30-41-16-21-51-30)43-29(34(37(48)50-2)35(33)32-26(39)10-7-11-27(32)40)22-31(46)45-19-17-44(18-20-45)24-38(14-5-6-15-38)23-42-25-8-3-4-9-25/h7,10-11,16,21,25,35,42-43H,3-6,8-9,12-15,17-20,22-24H2,1-2H3
InChIKeyCSUBNUXGGIASBO-UHFFFAOYSA-N
MW758.81 g/mol
LogP6.25
Rot. Bonds13

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

dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10123192) has the molecular formula C38H49Cl2N5O5S and a molecular weight of 758.81 g/mol. Its IUPAC name is dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10123192
Molecular FormulaC38H49Cl2N5O5S
Molecular Weight758.81 g/mol
Exact Mass757.28
IUPAC Namedimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CC3(CNC4CCCC4)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C38H49Cl2N5O5S/c1-49-36(47)33-28(12-13-30-41-16-21-51-30)43-29(34(37(48)50-2)35(33)32-26(39)10-7-11-27(32)40)22-31(46)45-19-17-44(18-20-45)24-38(14-5-6-15-38)23-42-25-8-3-4-9-25/h7,10-11,16,21,25,35,42-43H,3-6,8-9,12-15,17-20,22-24H2,1-2H3
InChIKeyCSUBNUXGGIASBO-UHFFFAOYSA-N
XLogP6.25
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.81
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-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 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10123192) is dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-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(CNC4CCCC4)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CSUBNUXGGIASBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49Cl2N5O5S/c1-49-36(47)33-28(12-13-30-41-16-21-51-30)43-29(34(37(48)50-2)35(33)32-26(39)10-7-11-27(32)40)22-31(46)45-19-17-44(18-20-45)24-38(14-5-6-15-38)23-42-25-8-3-4-9-25/h7,10-11,16,21,25,35,42-43H,3-6,8-9,12-15,17-20,22-24H2,1-2H3.
What are the key properties of dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 758.81 g/mol, XLogP of 6.25, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10123192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).