3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C48H50ClN3O7 — CID 70118629

IUPAC3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2cccc(Cl)c2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)=C(COCCC2CCN(C(=O)OCc3ccccc3)CC2)N1
InChIInChI=1S/C48H50ClN3O7/c1-34-43(46(53)57-28-12-25-50)44(39-19-11-20-40(49)31-39)45(47(54)58-30-24-41(37-15-7-3-8-16-37)38-17-9-4-10-18-38)42(51-34)33-56-29-23-35-21-26-52(27-22-35)48(55)59-32-36-13-5-2-6-14-36/h2-11,13-20,31,35,41,44,51H,12,21-24,26-30,32-33H2,1H3
InChIKeyQTBPODBHHVIKEX-UHFFFAOYSA-N
MW816.40 g/mol
LogP9.23
Rot. Bonds17

About 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70118629) has the molecular formula C48H50ClN3O7 and a molecular weight of 816.40 g/mol. Its IUPAC name is 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70118629
Molecular FormulaC48H50ClN3O7
Molecular Weight816.40 g/mol
Exact Mass815.33
IUPAC Name3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2cccc(Cl)c2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)=C(COCCC2CCN(C(=O)OCc3ccccc3)CC2)N1
InChIInChI=1S/C48H50ClN3O7/c1-34-43(46(53)57-28-12-25-50)44(39-19-11-20-40(49)31-39)45(47(54)58-30-24-41(37-15-7-3-8-16-37)38-17-9-4-10-18-38)42(51-34)33-56-29-23-35-21-26-52(27-22-35)48(55)59-32-36-13-5-2-6-14-36/h2-11,13-20,31,35,41,44,51H,12,21-24,26-30,32-33H2,1H3
InChIKeyQTBPODBHHVIKEX-UHFFFAOYSA-N
XLogP9.23
TPSA127.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.40
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-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

Related Compounds

5-O-(2-cyanoethyl) 3-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-(2-hydroxyethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70121026
5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913068
4-(3-chlorophenyl)-3-(3,3-diphenylpropyl)-6-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-2,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
CID 69428987
5-O-benzhydryl 3-O-(2-cyanoethyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70120843
2-cyanoethyl 5-[(1-benzylpiperidin-4-yl)carbamoyl]-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 18318259
2-(2-chloroethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide
CID 23001148
2-(2-aminoethoxymethyl)-4-(3-chlorophenyl)-5-cyano-N-(3,3-diphenylpropyl)-6-methyl-1,4-dihydropyridine-3-carboxamide
CID 23001192
5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
5-O-(2-cyanoethyl) 3-O-(3-thiophen-2-ylpropyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174407323
benzyl 4-(2-piperidin-4-ylethoxymethyl)piperidine-1-carboxylate
CID 166066135
3-O-ethyl 5-O-methyl 2-(3-bromo-3-phenylpropyl)-4-(3-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980440

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 70118629) is 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCC#N)C(c2cccc(Cl)c2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)=C(COCCC2CCN(C(=O)OCc3ccccc3)CC2)N1.
What is the InChIKey of 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QTBPODBHHVIKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50ClN3O7/c1-34-43(46(53)57-28-12-25-50)44(39-19-11-20-40(49)31-39)45(47(54)58-30-24-41(37-15-7-3-8-16-37)38-17-9-4-10-18-38)42(51-34)33-56-29-23-35-21-26-52(27-22-35)48(55)59-32-36-13-5-2-6-14-36/h2-11,13-20,31,35,41,44,51H,12,21-24,26-30,32-33H2,1H3.
What are the key properties of 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 816.40 g/mol, XLogP of 9.23, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-cyanoethyl) 5-O-(3,3-diphenylpropyl) 4-(3-chlorophenyl)-2-methyl-6-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70118629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).