4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one

C27H40N2O3 — CID 139370008

IUPAC4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCC(CC1CCCCC1)C(=O)N1CCC(O)(CN2CC(Cc3ccccc3)CC2=O)CC1
InChIInChI=1S/C27H40N2O3/c1-21(16-22-8-4-2-5-9-22)26(31)28-14-12-27(32,13-15-28)20-29-19-24(18-25(29)30)17-23-10-6-3-7-11-23/h3,6-7,10-11,21-22,24,32H,2,4-5,8-9,12-20H2,1H3
InChIKeyIVECLDAIQLVQDA-UHFFFAOYSA-N
MW440.63 g/mol
LogP4.04
Rot. Bonds7

About 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one

4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 139370008) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID139370008
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCC(CC1CCCCC1)C(=O)N1CCC(O)(CN2CC(Cc3ccccc3)CC2=O)CC1
InChIInChI=1S/C27H40N2O3/c1-21(16-22-8-4-2-5-9-22)26(31)28-14-12-27(32,13-15-28)20-29-19-24(18-25(29)30)17-23-10-6-3-7-11-23/h3,6-7,10-11,21-22,24,32H,2,4-5,8-9,12-20H2,1H3
InChIKeyIVECLDAIQLVQDA-UHFFFAOYSA-N
XLogP4.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one (CID 139370008) is 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one is CC(CC1CCCCC1)C(=O)N1CCC(O)(CN2CC(Cc3ccccc3)CC2=O)CC1.
What is the InChIKey of 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is IVECLDAIQLVQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-21(16-22-8-4-2-5-9-22)26(31)28-14-12-27(32,13-15-28)20-29-19-24(18-25(29)30)17-23-10-6-3-7-11-23/h3,6-7,10-11,21-22,24,32H,2,4-5,8-9,12-20H2,1H3.
What are the key properties of 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one?
4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 440.63 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139370008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).