dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C39H49Cl2N5O6 — CID 10190661

IUPACdimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2OCCN)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C39H49Cl2N5O6/c1-44-25-12-13-26(44)22-27(21-25)45-16-18-46(19-17-45)33(47)23-31-36(39(49)51-3)37(34-28(40)8-6-9-29(34)41)35(38(48)50-2)30(43-31)14-11-24-7-4-5-10-32(24)52-20-15-42/h4-10,25-27,37,43H,11-23,42H2,1-3H3
InChIKeyHKZOTGKPRFXEIU-UHFFFAOYSA-N
MW754.76 g/mol
LogP4.66
Rot. Bonds12

About dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10190661) has the molecular formula C39H49Cl2N5O6 and a molecular weight of 754.76 g/mol. Its IUPAC name is dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10190661
Molecular FormulaC39H49Cl2N5O6
Molecular Weight754.76 g/mol
Exact Mass753.31
IUPAC Namedimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2OCCN)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C39H49Cl2N5O6/c1-44-25-12-13-26(44)22-27(21-25)45-16-18-46(19-17-45)33(47)23-31-36(39(49)51-3)37(34-28(40)8-6-9-29(34)41)35(38(48)50-2)30(43-31)14-11-24-7-4-5-10-32(24)52-20-15-42/h4-10,25-27,37,43H,11-23,42H2,1-3H3
InChIKeyHKZOTGKPRFXEIU-UHFFFAOYSA-N
XLogP4.66
TPSA126.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.76
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10190661) is dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CCc2ccccc2OCCN)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HKZOTGKPRFXEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49Cl2N5O6/c1-44-25-12-13-26(44)22-27(21-25)45-16-18-46(19-17-45)33(47)23-31-36(39(49)51-3)37(34-28(40)8-6-9-29(34)41)35(38(48)50-2)30(43-31)14-11-24-7-4-5-10-32(24)52-20-15-42/h4-10,25-27,37,43H,11-23,42H2,1-3H3.
What are the key properties of dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 754.76 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[2-(2-aminoethoxy)phenyl]ethyl]-4-(2,6-dichlorophenyl)-6-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10190661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).