dimethyl 2-[2-[4-[[1-(aminomethyl)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

C33H41Cl2N5O5S — CID 10146646

IUPACdimethyl 2-[2-[4-[[1-(aminomethyl)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(CN)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C33H41Cl2N5O5S/c1-44-31(42)28-23(8-9-25-37-12-17-46-25)38-24(29(32(43)45-2)30(28)27-21(34)6-5-7-22(27)35)18-26(41)40-15-13-39(14-16-40)20-33(19-36)10-3-4-11-33/h5-7,12,17,30,38H,3-4,8-11,13-16,18-20,36H2,1-2H3
InChIKeyCEVCXPMJYHJMPV-UHFFFAOYSA-N
MW690.69 g/mol
LogP4.68
Rot. Bonds11

About dimethyl 2-[2-[4-[[1-(aminomethyl)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-(aminomethyl)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 10146646) has the molecular formula C33H41Cl2N5O5S and a molecular weight of 690.69 g/mol. Its IUPAC name is dimethyl 2-[2-[4-[[1-(aminomethyl)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-(aminomethyl)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 CID10146646
Molecular FormulaC33H41Cl2N5O5S
Molecular Weight690.69 g/mol
Exact Mass689.22
IUPAC Namedimethyl 2-[2-[4-[[1-(aminomethyl)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(CN)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C33H41Cl2N5O5S/c1-44-31(42)28-23(8-9-25-37-12-17-46-25)38-24(29(32(43)45-2)30(28)27-21(34)6-5-7-22(27)35)18-26(41)40-15-13-39(14-16-40)20-33(19-36)10-3-4-11-33/h5-7,12,17,30,38H,3-4,8-11,13-16,18-20,36H2,1-2H3
InChIKeyCEVCXPMJYHJMPV-UHFFFAOYSA-N
XLogP4.68
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.69
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-[2-[4-[[1-(aminomethyl)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-(aminomethyl)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-(aminomethyl)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 10146646) is dimethyl 2-[2-[4-[[1-(aminomethyl)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-(aminomethyl)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-(aminomethyl)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(CN)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 2-[2-[4-[[1-(aminomethyl)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 CEVCXPMJYHJMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N5O5S/c1-44-31(42)28-23(8-9-25-37-12-17-46-25)38-24(29(32(43)45-2)30(28)27-21(34)6-5-7-22(27)35)18-26(41)40-15-13-39(14-16-40)20-33(19-36)10-3-4-11-33/h5-7,12,17,30,38H,3-4,8-11,13-16,18-20,36H2,1-2H3.
What are the key properties of dimethyl 2-[2-[4-[[1-(aminomethyl)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-(aminomethyl)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 690.69 g/mol, XLogP of 4.68, 11 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-(aminomethyl)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 10146646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).