dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

C42H55Cl2N5O6 — CID 91415454

About dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91415454) has the molecular formula C42H55Cl2N5O6 and a molecular weight of 796.84 g/mol. Its IUPAC name is dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 91415454
• Molecular Formula: C42H55Cl2N5O6
• Molecular Weight: 796.84 g/mol
• Exact Mass: 795.35
• IUPAC Name: dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(CCc2ccccc2CN2CCOCC2)N=C(CC(=O)N2CCN(CC3(CN)CCCCC3)CC2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C42H55Cl2N5O6/c1-53-40(51)37-33(14-13-29-9-4-5-10-30(29)26-47-21-23-55-24-22-47)46-34(38(41(52)54-2)39(37)36-31(43)11-8-12-32(36)44)25-35(50)49-19-17-48(18-20-49)28-42(27-45)15-6-3-7-16-42/h4-5,8-12,38-39H,3,6-7,13-28,45H2,1-2H3
• InChIKey: KARCBOZXWBTCHS-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 127.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.84
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91415454) is dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CCc2ccccc2CN2CCOCC2)N=C(CC(=O)N2CCN(CC3(CN)CCCCC3)CC2)C(C(=O)OC)C1c1c(Cl)cccc1Cl.

What is the InChIKey of dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KARCBOZXWBTCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55Cl2N5O6/c1-53-40(51)37-33(14-13-29-9-4-5-10-30(29)26-47-21-23-55-24-22-47)46-34(38(41(52)54-2)39(37)36-31(43)11-8-12-32(36)44)25-35(50)49-19-17-48(18-20-49)28-42(27-45)15-6-3-7-16-42/h4-5,8-12,38-39H,3,6-7,13-28,45H2,1-2H3.

What are the key properties of dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 796.84 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91415454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).