3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one

C21H25NO4 — CID 170513030

IUPAC3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CCCC(CO)C1
InChIInChI=1S/C21H25NO4/c1-15-12-18(10-9-16-6-3-2-4-7-16)26-21(25)19(15)20(24)22-11-5-8-17(13-22)14-23/h2-4,6-7,12,17,23H,5,8-11,13-14H2,1H3
InChIKeySWLQGFRKMSRIQW-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.58
Rot. Bonds5

About 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one

3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one (PubChem CID 170513030) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
PubChem CID170513030
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
SMILESCc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CCCC(CO)C1
InChIInChI=1S/C21H25NO4/c1-15-12-18(10-9-16-6-3-2-4-7-16)26-21(25)19(15)20(24)22-11-5-8-17(13-22)14-23/h2-4,6-7,12,17,23H,5,8-11,13-14H2,1H3
InChIKeySWLQGFRKMSRIQW-UHFFFAOYSA-N
XLogP2.58
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-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

Related Compounds

4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
CID 170507907
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]azepane-3-carboxamide
CID 171387882
3-[(3S,4S)-3-hydroxy-4-methoxypyrrolidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170507731
3-(3-aminopiperidine-1-carbonyl)-6-[2-(1H-indol-3-yl)ethyl]-4-methylpyran-2-one
CID 170509756
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
4-methyl-6-(2-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyran-2-one
CID 170505167
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
4-methyl-3-(3-morpholin-4-ylazetidine-1-carbonyl)-6-(3-phenylpropyl)pyran-2-one
CID 170502457
3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
CID 169414702
3-[(3S)-3-ethylmorpholine-4-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170504892
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methyl-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 170505989

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The IUPAC name of 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one (CID 170513030) is 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one is Cc1cc(CCc2ccccc2)oc(=O)c1C(=O)N1CCCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
The InChIKey is SWLQGFRKMSRIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15-12-18(10-9-16-6-3-2-4-7-16)26-21(25)19(15)20(24)22-11-5-8-17(13-22)14-23/h2-4,6-7,12,17,23H,5,8-11,13-14H2,1H3.
What are the key properties of 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one?
3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one has a molecular weight of 355.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one is sourced from PubChem (CID 170513030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).