4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid

C39H45ClN2O7 — CID 69429968

IUPAC4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid
SMILESCC1NC(COCC2COC(C)(C)O2)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(Cl)c2)C1(CCC#N)C(=O)O
InChIInChI=1S/C39H45ClN2O7/c1-26-38(35(43)44,19-11-21-41)34(29-16-10-17-30(40)22-29)39(36(45)46,33(42-26)25-47-23-31-24-48-37(2,3)49-31)20-18-32(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-10,12-17,22,26,31-34,42H,11,18-20,23-25H2,1-3H3,(H,43,44)(H,45,46)
InChIKeyGBAHNPVCTJYOPU-UHFFFAOYSA-N
MW689.25 g/mol
LogP7.01
Rot. Bonds14

About 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid

4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid (PubChem CID 69429968) has the molecular formula C39H45ClN2O7 and a molecular weight of 689.25 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid
PubChem CID69429968
Molecular FormulaC39H45ClN2O7
Molecular Weight689.25 g/mol
Exact Mass688.29
IUPAC Name4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid
SMILESCC1NC(COCC2COC(C)(C)O2)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(Cl)c2)C1(CCC#N)C(=O)O
InChIInChI=1S/C39H45ClN2O7/c1-26-38(35(43)44,19-11-21-41)34(29-16-10-17-30(40)22-29)39(36(45)46,33(42-26)25-47-23-31-24-48-37(2,3)49-31)20-18-32(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-10,12-17,22,26,31-34,42H,11,18-20,23-25H2,1-3H3,(H,43,44)(H,45,46)
InChIKeyGBAHNPVCTJYOPU-UHFFFAOYSA-N
XLogP7.01
TPSA138.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.25
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid (CID 69429968) is 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid is CC1NC(COCC2COC(C)(C)O2)C(CCC(c2ccccc2)c2ccccc2)(C(=O)O)C(c2cccc(Cl)c2)C1(CCC#N)C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid?
The InChIKey is GBAHNPVCTJYOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClN2O7/c1-26-38(35(43)44,19-11-21-41)34(29-16-10-17-30(40)22-29)39(36(45)46,33(42-26)25-47-23-31-24-48-37(2,3)49-31)20-18-32(27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-10,12-17,22,26,31-34,42H,11,18-20,23-25H2,1-3H3,(H,43,44)(H,45,46).
What are the key properties of 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid?
4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid has a molecular weight of 689.25 g/mol, XLogP of 7.01, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-(2-cyanoethyl)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-3-(3,3-diphenylpropyl)-6-methylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 69429968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).