dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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

C43H54Cl2N6O7 — CID 10234539

IUPACdimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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
SMILESCNC(=O)CCC(=O)NCc1ccccc1CCC1=C(C(=O)OC)C(c2c(Cl)cccc2Cl)C(C(=O)OC)=C(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)N1
InChIInChI=1S/C43H54Cl2N6O7/c1-46-35(52)16-17-36(53)47-25-27-9-6-5-8-26(27)12-15-33-39(42(55)57-3)41(38-31(44)10-7-11-32(38)45)40(43(56)58-4)34(48-33)24-37(54)51-20-18-50(19-21-51)30-22-28-13-14-29(23-30)49(28)2/h5-11,28-30,41,48H,12-25H2,1-4H3,(H,46,52)(H,47,53)
InChIKeySITDULYGSPABDN-UHFFFAOYSA-N
MW837.85 g/mol
LogP4.47
Rot. Bonds14

About dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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

dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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 (PubChem CID 10234539) has the molecular formula C43H54Cl2N6O7 and a molecular weight of 837.85 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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
PubChem CID10234539
Molecular FormulaC43H54Cl2N6O7
Molecular Weight837.85 g/mol
Exact Mass836.34
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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
SMILESCNC(=O)CCC(=O)NCc1ccccc1CCC1=C(C(=O)OC)C(c2c(Cl)cccc2Cl)C(C(=O)OC)=C(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)N1
InChIInChI=1S/C43H54Cl2N6O7/c1-46-35(52)16-17-36(53)47-25-27-9-6-5-8-26(27)12-15-33-39(42(55)57-3)41(38-31(44)10-7-11-32(38)45)40(43(56)58-4)34(48-33)24-37(54)51-20-18-50(19-21-51)30-22-28-13-14-29(23-30)49(28)2/h5-11,28-30,41,48H,12-25H2,1-4H3,(H,46,52)(H,47,53)
InChIKeySITDULYGSPABDN-UHFFFAOYSA-N
XLogP4.47
TPSA149.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500837.85
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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?
The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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 10234539) is dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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.
What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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?
The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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 is CNC(=O)CCC(=O)NCc1ccccc1CCC1=C(C(=O)OC)C(c2c(Cl)cccc2Cl)C(C(=O)OC)=C(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)N1.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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?
The InChIKey is SITDULYGSPABDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54Cl2N6O7/c1-46-35(52)16-17-36(53)47-25-27-9-6-5-8-26(27)12-15-33-39(42(55)57-3)41(38-31(44)10-7-11-32(38)45)40(43(56)58-4)34(48-33)24-37(54)51-20-18-50(19-21-51)30-22-28-13-14-29(23-30)49(28)2/h5-11,28-30,41,48H,12-25H2,1-4H3,(H,46,52)(H,47,53).
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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?
dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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 has a molecular weight of 837.85 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,6-dichlorophenyl)-2-[2-[2-[[[4-(methylamino)-4-oxobutanoyl]amino]methyl]phenyl]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 is sourced from PubChem (CID 10234539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).