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

C33H39Cl2N5O6S — CID 91523342

IUPACdimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CC(=O)N2CCN(CCCN3CCCC3=O)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C33H39Cl2N5O6S/c1-45-32(43)29-23(9-10-25-36-11-19-47-25)37-24(30(33(44)46-2)31(29)28-21(34)6-3-7-22(28)35)20-27(42)40-17-15-38(16-18-40)12-5-14-39-13-4-8-26(39)41/h3,6-7,11,19,29,31H,4-5,8-10,12-18,20H2,1-2H3
InChIKeyUTEOODBHNXFDBS-UHFFFAOYSA-N
MW704.68 g/mol
LogP4.38
Rot. Bonds12

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

dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91523342) has the molecular formula C33H39Cl2N5O6S and a molecular weight of 704.68 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID91523342
Molecular FormulaC33H39Cl2N5O6S
Molecular Weight704.68 g/mol
Exact Mass703.20
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CC(=O)N2CCN(CCCN3CCCC3=O)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C33H39Cl2N5O6S/c1-45-32(43)29-23(9-10-25-36-11-19-47-25)37-24(30(33(44)46-2)31(29)28-21(34)6-3-7-22(28)35)20-27(42)40-17-15-38(16-18-40)12-5-14-39-13-4-8-26(39)41/h3,6-7,11,19,29,31H,4-5,8-10,12-18,20H2,1-2H3
InChIKeyUTEOODBHNXFDBS-UHFFFAOYSA-N
XLogP4.38
TPSA121.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.68
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91523342) is dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CC(=O)N2CCN(CCCN3CCCC3=O)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UTEOODBHNXFDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N5O6S/c1-45-32(43)29-23(9-10-25-36-11-19-47-25)37-24(30(33(44)46-2)31(29)28-21(34)6-3-7-22(28)35)20-27(42)40-17-15-38(16-18-40)12-5-14-39-13-4-8-26(39)41/h3,6-7,11,19,29,31H,4-5,8-10,12-18,20H2,1-2H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 704.68 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91523342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).