[3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate

C26H32N2O4 — CID 57264878

IUPAC[3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate
SMILESCC(C)C(=O)CC(=O)ONC(=O)CCN1CCC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C26H32N2O4/c1-20(2)23(29)19-25(31)32-27-24(30)13-16-28-17-14-26(15-18-28,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20H,13-19H2,1-2H3,(H,27,30)
InChIKeySQFRARGZBWSBMX-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.65
Rot. Bonds8

About [3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate

[3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate (PubChem CID 57264878) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate.

Molecular Properties

Compound Name[3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate
PubChem CID57264878
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate
SMILESCC(C)C(=O)CC(=O)ONC(=O)CCN1CCC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C26H32N2O4/c1-20(2)23(29)19-25(31)32-27-24(30)13-16-28-17-14-26(15-18-28,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20H,13-19H2,1-2H3,(H,27,30)
InChIKeySQFRARGZBWSBMX-UHFFFAOYSA-N
XLogP3.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate?
The IUPAC name of [3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate (CID 57264878) is [3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate.
What is the SMILES notation for [3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate?
The canonical SMILES for [3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate is CC(C)C(=O)CC(=O)ONC(=O)CCN1CCC(c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of [3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate?
The InChIKey is SQFRARGZBWSBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-20(2)23(29)19-25(31)32-27-24(30)13-16-28-17-14-26(15-18-28,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20H,13-19H2,1-2H3,(H,27,30).
What are the key properties of [3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate?
[3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate has a molecular weight of 436.55 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4-diphenylpiperidin-1-yl)propanoylamino] 4-methyl-3-oxopentanoate is sourced from PubChem (CID 57264878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).