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

C33H41Cl2N5O6S — CID 10146775

IUPACdimethyl 2-[2-[4-(3-acetamido-2,2-dimethylpropyl)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(CC(C)(C)CNC(C)=O)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C33H41Cl2N5O6S/c1-20(41)37-18-33(2,3)19-39-12-14-40(15-13-39)26(42)17-24-29(32(44)46-5)30(27-21(34)7-6-8-22(27)35)28(31(43)45-4)23(38-24)9-10-25-36-11-16-47-25/h6-8,11,16,30,38H,9-10,12-15,17-19H2,1-5H3,(H,37,41)
InChIKeyHBTLNKWCVQWRCF-UHFFFAOYSA-N
MW706.69 g/mol
LogP4.32
Rot. Bonds12

About dimethyl 2-[2-[4-(3-acetamido-2,2-dimethylpropyl)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-(3-acetamido-2,2-dimethylpropyl)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 10146775) has the molecular formula C33H41Cl2N5O6S and a molecular weight of 706.69 g/mol. Its IUPAC name is dimethyl 2-[2-[4-(3-acetamido-2,2-dimethylpropyl)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-(3-acetamido-2,2-dimethylpropyl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10146775
Molecular FormulaC33H41Cl2N5O6S
Molecular Weight706.69 g/mol
Exact Mass705.22
IUPAC Namedimethyl 2-[2-[4-(3-acetamido-2,2-dimethylpropyl)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(CC(C)(C)CNC(C)=O)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C33H41Cl2N5O6S/c1-20(41)37-18-33(2,3)19-39-12-14-40(15-13-39)26(42)17-24-29(32(44)46-5)30(27-21(34)7-6-8-22(27)35)28(31(43)45-4)23(38-24)9-10-25-36-11-16-47-25/h6-8,11,16,30,38H,9-10,12-15,17-19H2,1-5H3,(H,37,41)
InChIKeyHBTLNKWCVQWRCF-UHFFFAOYSA-N
XLogP4.32
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.69
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-[2-[4-(3-acetamido-2,2-dimethylpropyl)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-(3-acetamido-2,2-dimethylpropyl)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-(3-acetamido-2,2-dimethylpropyl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10146775) is dimethyl 2-[2-[4-(3-acetamido-2,2-dimethylpropyl)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-(3-acetamido-2,2-dimethylpropyl)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-(3-acetamido-2,2-dimethylpropyl)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(CC(C)(C)CNC(C)=O)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 2-[2-[4-(3-acetamido-2,2-dimethylpropyl)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 HBTLNKWCVQWRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N5O6S/c1-20(41)37-18-33(2,3)19-39-12-14-40(15-13-39)26(42)17-24-29(32(44)46-5)30(27-21(34)7-6-8-22(27)35)28(31(43)45-4)23(38-24)9-10-25-36-11-16-47-25/h6-8,11,16,30,38H,9-10,12-15,17-19H2,1-5H3,(H,37,41).
What are the key properties of dimethyl 2-[2-[4-(3-acetamido-2,2-dimethylpropyl)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-(3-acetamido-2,2-dimethylpropyl)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 706.69 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4-(3-acetamido-2,2-dimethylpropyl)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 10146775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).