dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C36H42Cl2N4O7 — CID 70204737

IUPACdimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2OC)NC(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C36H42Cl2N4O7/c1-47-28-12-5-4-9-23(28)13-14-26-32(35(45)48-2)34(31-24(37)10-8-11-25(31)38)33(36(46)49-3)27(39-26)21-29(43)42-19-17-40(18-20-42)22-30(44)41-15-6-7-16-41/h4-5,8-12,34,39H,6-7,13-22H2,1-3H3
InChIKeyDMHRFGVEDJXVBN-UHFFFAOYSA-N
MW713.66 g/mol
LogP4.33
Rot. Bonds11

About dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70204737) has the molecular formula C36H42Cl2N4O7 and a molecular weight of 713.66 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70204737
Molecular FormulaC36H42Cl2N4O7
Molecular Weight713.66 g/mol
Exact Mass712.24
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CCc2ccccc2OC)NC(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C36H42Cl2N4O7/c1-47-28-12-5-4-9-23(28)13-14-26-32(35(45)48-2)34(31-24(37)10-8-11-25(31)38)33(36(46)49-3)27(39-26)21-29(43)42-19-17-40(18-20-42)22-30(44)41-15-6-7-16-41/h4-5,8-12,34,39H,6-7,13-22H2,1-3H3
InChIKeyDMHRFGVEDJXVBN-UHFFFAOYSA-N
XLogP4.33
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.66
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

Dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-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 23286796
Dimethyl 2-[2-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(2-methoxyphenyl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 44213199
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
Dimethyl 2-[2-[2-(3-aminopropoxy)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 10212612
Dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10234462
Dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-hydroxyphenyl)ethyl]-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 10305635
2-[4-(2,6-Dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenyl]ethyl]-1,4-dihydropyridin-2-yl]acetic acid
CID 18765877
Dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-(2-{2-[2-(2-oxo-1-pyrrolidinyl)ethoxy]phenyl}ethyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 18765932
Dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53672749
Dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-6-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53692513
Dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[8-[(2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 53934612
Dimethyl 6-[2-[4-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54319964

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 70204737) is dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CCc2ccccc2OC)NC(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DMHRFGVEDJXVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N4O7/c1-47-28-12-5-4-9-23(28)13-14-26-32(35(45)48-2)34(31-24(37)10-8-11-25(31)38)33(36(46)49-3)27(39-26)21-29(43)42-19-17-40(18-20-42)22-30(44)41-15-6-7-16-41/h4-5,8-12,34,39H,6-7,13-22H2,1-3H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 713.66 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,6-dichlorophenyl)-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70204737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).