(6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid

C40H49N3O5 — CID 67823798

IUPAC(6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid
SMILESCC1N[C@H](C)C(C)(C(=O)O)C(c2cccc(C#N)c2)C1(CCCOCCCN1CCC(c2ccccc2)(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C40H49N3O5/c1-29-38(3,36(44)45)35(32-14-10-13-31(27-32)28-41)40(37(46)47,30(2)42-29)19-11-25-48-26-12-22-43-23-20-39(21-24-43,33-15-6-4-7-16-33)34-17-8-5-9-18-34/h4-10,13-18,27,29-30,35,42H,11-12,19-26H2,1-3H3,(H,44,45)(H,46,47)/t29-,30?,35?,38?,40?/m1/s1
InChIKeyFHAGSEYWDJSWFD-IAFWXQLTSA-N
MW651.85 g/mol
LogP6.45
Rot. Bonds13

About (6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid

(6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid (PubChem CID 67823798) has the molecular formula C40H49N3O5 and a molecular weight of 651.85 g/mol. Its IUPAC name is (6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name(6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid
PubChem CID67823798
Molecular FormulaC40H49N3O5
Molecular Weight651.85 g/mol
Exact Mass651.37
IUPAC Name(6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid
SMILESCC1N[C@H](C)C(C)(C(=O)O)C(c2cccc(C#N)c2)C1(CCCOCCCN1CCC(c2ccccc2)(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C40H49N3O5/c1-29-38(3,36(44)45)35(32-14-10-13-31(27-32)28-41)40(37(46)47,30(2)42-29)19-11-25-48-26-12-22-43-23-20-39(21-24-43,33-15-6-4-7-16-33)34-17-8-5-9-18-34/h4-10,13-18,27,29-30,35,42H,11-12,19-26H2,1-3H3,(H,44,45)(H,46,47)/t29-,30?,35?,38?,40?/m1/s1
InChIKeyFHAGSEYWDJSWFD-IAFWXQLTSA-N
XLogP6.45
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid?
The IUPAC name of (6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid (CID 67823798) is (6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid.
What is the SMILES notation for (6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid?
The canonical SMILES for (6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid is CC1N[C@H](C)C(C)(C(=O)O)C(c2cccc(C#N)c2)C1(CCCOCCCN1CCC(c2ccccc2)(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of (6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid?
The InChIKey is FHAGSEYWDJSWFD-IAFWXQLTSA-N. The full InChI is InChI=1S/C40H49N3O5/c1-29-38(3,36(44)45)35(32-14-10-13-31(27-32)28-41)40(37(46)47,30(2)42-29)19-11-25-48-26-12-22-43-23-20-39(21-24-43,33-15-6-4-7-16-33)34-17-8-5-9-18-34/h4-10,13-18,27,29-30,35,42H,11-12,19-26H2,1-3H3,(H,44,45)(H,46,47)/t29-,30?,35?,38?,40?/m1/s1.
What are the key properties of (6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid?
(6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid has a molecular weight of 651.85 g/mol, XLogP of 6.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-(3-cyanophenyl)-3-[3-[3-(4,4-diphenylpiperidin-1-yl)propoxy]propyl]-2,5,6-trimethylpiperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 67823798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).