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

C40H51Cl2N5O6 — CID 10212612

IUPACdimethyl 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
SMILESCOC(=O)C1=C(CCc2ccccc2OCCCN)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C40H51Cl2N5O6/c1-45-26-13-14-27(45)23-28(22-26)46-17-19-47(20-18-46)34(48)24-32-37(40(50)52-3)38(35-29(41)9-6-10-30(35)42)36(39(49)51-2)31(44-32)15-12-25-8-4-5-11-33(25)53-21-7-16-43/h4-6,8-11,26-28,38,44H,7,12-24,43H2,1-3H3
InChIKeyLBZLFLWAYATJJQ-UHFFFAOYSA-N
MW768.78 g/mol
LogP5.05
Rot. Bonds13

About 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

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 (PubChem CID 10212612) has the molecular formula C40H51Cl2N5O6 and a molecular weight of 768.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID10212612
Molecular FormulaC40H51Cl2N5O6
Molecular Weight768.78 g/mol
Exact Mass767.32
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(CCc2ccccc2OCCCN)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C40H51Cl2N5O6/c1-45-26-13-14-27(45)23-28(22-26)46-17-19-47(20-18-46)34(48)24-32-37(40(50)52-3)38(35-29(41)9-6-10-30(35)42)36(39(49)51-2)31(44-32)15-12-25-8-4-5-11-33(25)53-21-7-16-43/h4-6,8-11,26-28,38,44H,7,12-24,43H2,1-3H3
InChIKeyLBZLFLWAYATJJQ-UHFFFAOYSA-N
XLogP5.05
TPSA126.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.78
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CCc2ccccc2OCCCN)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is LBZLFLWAYATJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51Cl2N5O6/c1-45-26-13-14-27(45)23-28(22-26)46-17-19-47(20-18-46)34(48)24-32-37(40(50)52-3)38(35-29(41)9-6-10-30(35)42)36(39(49)51-2)31(44-32)15-12-25-8-4-5-11-33(25)53-21-7-16-43/h4-6,8-11,26-28,38,44H,7,12-24,43H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 768.78 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10212612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).