dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C33H41Cl3N4O7 — CID 15234579

IUPACdimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CC(=O)N2CCN(C3C4CCCC3CN(C(=O)OC(C)Cl)C4)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C33H41Cl3N4O7/c1-18-26(31(42)45-3)29(27-22(35)9-6-10-23(27)36)28(32(43)46-4)24(37-18)15-25(41)38-11-13-39(14-12-38)30-20-7-5-8-21(30)17-40(16-20)33(44)47-19(2)34/h6,9-10,19-21,29-30,37H,5,7-8,11-17H2,1-4H3
InChIKeyIODJQVOHZVDZIC-UHFFFAOYSA-N
MW712.07 g/mol
LogP4.91
Rot. Bonds7

About dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15234579) has the molecular formula C33H41Cl3N4O7 and a molecular weight of 712.07 g/mol. Its IUPAC name is dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID15234579
Molecular FormulaC33H41Cl3N4O7
Molecular Weight712.07 g/mol
Exact Mass710.20
IUPAC Namedimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CC(=O)N2CCN(C3C4CCCC3CN(C(=O)OC(C)Cl)C4)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C33H41Cl3N4O7/c1-18-26(31(42)45-3)29(27-22(35)9-6-10-23(27)36)28(32(43)46-4)24(37-18)15-25(41)38-11-13-39(14-12-38)30-20-7-5-8-21(30)17-40(16-20)33(44)47-19(2)34/h6,9-10,19-21,29-30,37H,5,7-8,11-17H2,1-4H3
InChIKeyIODJQVOHZVDZIC-UHFFFAOYSA-N
XLogP4.91
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.07
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 15234579) is dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(CC(=O)N2CCN(C3C4CCCC3CN(C(=O)OC(C)Cl)C4)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IODJQVOHZVDZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl3N4O7/c1-18-26(31(42)45-3)29(27-22(35)9-6-10-23(27)36)28(32(43)46-4)24(37-18)15-25(41)38-11-13-39(14-12-38)30-20-7-5-8-21(30)17-40(16-20)33(44)47-19(2)34/h6,9-10,19-21,29-30,37H,5,7-8,11-17H2,1-4H3.
What are the key properties of dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 712.07 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[4-[3-(1-chloroethoxycarbonyl)-3-azabicyclo[3.3.1]nonan-9-yl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15234579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).