4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid

C34H36N2O6 — CID 69432260

IUPAC4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid
SMILESCC1NC(C)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(C(=O)O)c2)C1(CCC#N)C(=O)O
InChIInChI=1S/C34H36N2O6/c1-22-33(31(39)40,18-10-20-35)29(26-15-9-16-27(21-26)30(37)38)34(32(41)42,23(2)36-22)19-17-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,21-23,28-29,36H,10,17-19H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)
InChIKeyBWZFBWCSHSNEFW-UHFFFAOYSA-N
MW568.67 g/mol
LogP5.91
Rot. Bonds11

About 4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid

4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid (PubChem CID 69432260) has the molecular formula C34H36N2O6 and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid
PubChem CID69432260
Molecular FormulaC34H36N2O6
Molecular Weight568.67 g/mol
Exact Mass568.26
IUPAC Name4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid
SMILESCC1NC(C)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(C(=O)O)c2)C1(CCC#N)C(=O)O
InChIInChI=1S/C34H36N2O6/c1-22-33(31(39)40,18-10-20-35)29(26-15-9-16-27(21-26)30(37)38)34(32(41)42,23(2)36-22)19-17-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,21-23,28-29,36H,10,17-19H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)
InChIKeyBWZFBWCSHSNEFW-UHFFFAOYSA-N
XLogP5.91
TPSA147.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid (CID 69432260) is 4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid is CC1NC(C)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(C(=O)O)c2)C1(CCC#N)C(=O)O.
What is the InChIKey of 4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid?
The InChIKey is BWZFBWCSHSNEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O6/c1-22-33(31(39)40,18-10-20-35)29(26-15-9-16-27(21-26)30(37)38)34(32(41)42,23(2)36-22)19-17-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,21-23,28-29,36H,10,17-19H2,1-2H3,(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid?
4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid has a molecular weight of 568.67 g/mol, XLogP of 5.91, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxyphenyl)-3-(2-cyanoethyl)-5-(3,3-diphenylpropyl)-2,6-dimethylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 69432260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).