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

C37H49Cl2N5O5S — CID 10123124

IUPACdimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-[2-[1-(diethylamino)cyclopentyl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCN(CC)C1(CCN2CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)=C(CCc4nccs4)N3)CC2)CCCC1
InChIInChI=1S/C37H49Cl2N5O5S/c1-5-44(6-2)37(14-7-8-15-37)16-18-42-19-21-43(22-20-42)30(45)24-28-33(36(47)49-4)34(31-25(38)10-9-11-26(31)39)32(35(46)48-3)27(41-28)12-13-29-40-17-23-50-29/h9-11,17,23,34,41H,5-8,12-16,18-22,24H2,1-4H3
InChIKeyFOLPGMBLDRZVTG-UHFFFAOYSA-N
MW746.80 g/mol
LogP6.20
Rot. Bonds14

About dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-[2-[1-(diethylamino)cyclopentyl]ethyl]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-[2-[1-(diethylamino)cyclopentyl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10123124) has the molecular formula C37H49Cl2N5O5S and a molecular weight of 746.80 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-[2-[1-(diethylamino)cyclopentyl]ethyl]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-[2-[1-(diethylamino)cyclopentyl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10123124
Molecular FormulaC37H49Cl2N5O5S
Molecular Weight746.80 g/mol
Exact Mass745.28
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-[2-[1-(diethylamino)cyclopentyl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCN(CC)C1(CCN2CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)=C(CCc4nccs4)N3)CC2)CCCC1
InChIInChI=1S/C37H49Cl2N5O5S/c1-5-44(6-2)37(14-7-8-15-37)16-18-42-19-21-43(22-20-42)30(45)24-28-33(36(47)49-4)34(31-25(38)10-9-11-26(31)39)32(35(46)48-3)27(41-28)12-13-29-40-17-23-50-29/h9-11,17,23,34,41H,5-8,12-16,18-22,24H2,1-4H3
InChIKeyFOLPGMBLDRZVTG-UHFFFAOYSA-N
XLogP6.20
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.80
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-[2-[1-(diethylamino)cyclopentyl]ethyl]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-[2-[1-(diethylamino)cyclopentyl]ethyl]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-[2-[1-(diethylamino)cyclopentyl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10123124) is dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-[2-[1-(diethylamino)cyclopentyl]ethyl]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-[2-[1-(diethylamino)cyclopentyl]ethyl]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-[2-[1-(diethylamino)cyclopentyl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCN(CC)C1(CCN2CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)=C(CCc4nccs4)N3)CC2)CCCC1.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-[2-[1-(diethylamino)cyclopentyl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is FOLPGMBLDRZVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49Cl2N5O5S/c1-5-44(6-2)37(14-7-8-15-37)16-18-42-19-21-43(22-20-42)30(45)24-28-33(36(47)49-4)34(31-25(38)10-9-11-26(31)39)32(35(46)48-3)27(41-28)12-13-29-40-17-23-50-29/h9-11,17,23,34,41H,5-8,12-16,18-22,24H2,1-4H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-[2-[1-(diethylamino)cyclopentyl]ethyl]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-[2-[1-(diethylamino)cyclopentyl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 746.80 g/mol, XLogP of 6.20, 14 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-[2-[1-(diethylamino)cyclopentyl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10123124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).