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

C25H33NO4 — CID 169414702

IUPAC3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCC(C(O)Cc2ccccc2)CC1
InChIInChI=1S/C25H33NO4/c1-17(2)9-10-21-15-18(3)23(25(29)30-21)24(28)26-13-11-20(12-14-26)22(27)16-19-7-5-4-6-8-19/h4-8,15,17,20,22,27H,9-14,16H2,1-3H3
InChIKeyAWICQXATNBJXSO-UHFFFAOYSA-N
MW411.54 g/mol
LogP3.99
Rot. Bonds7

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

3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one (PubChem CID 169414702) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one.

Molecular Properties

Compound Name3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
PubChem CID169414702
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCC(C(O)Cc2ccccc2)CC1
InChIInChI=1S/C25H33NO4/c1-17(2)9-10-21-15-18(3)23(25(29)30-21)24(28)26-13-11-20(12-14-26)22(27)16-19-7-5-4-6-8-19/h4-8,15,17,20,22,27H,9-14,16H2,1-3H3
InChIKeyAWICQXATNBJXSO-UHFFFAOYSA-N
XLogP3.99
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-6-(3-methylbutyl)-3-(4-thiomorpholin-4-ylpiperidine-1-carbonyl)pyran-2-one
CID 169420497
3-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
CID 170502797
1-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperidine-4-carboxamide
CID 169415802
methyl 1-[4-methyl-6-(3-methylbutyl)-2-oxopyran-3-carbonyl]azetidine-3-carboxylate
CID 171387225
4-methyl-6-(3-phenylpropyl)-3-(pyrrolidine-1-carbonyl)pyran-2-one
CID 170512947
3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
CID 170512638
3-[3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-6-(2-phenylethyl)pyran-2-one
CID 170513030
4-methyl-6-(3-phenylpropyl)-3-[(3S,5S)-3,4,5-trimethylpiperazine-1-carbonyl]pyran-2-one
CID 170508486
4-methyl-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-(3-phenylpropyl)pyran-2-one
CID 170507265
4-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-6-(2-phenylethyl)pyran-2-one
CID 170507907
4-methyl-6-(2-phenylethyl)-3-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyran-2-one
CID 170505167
methyl 4-[4-methyl-2-oxo-6-(3-phenylpropyl)pyran-3-carbonyl]piperazine-1-carboxylate
CID 170511945

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
The IUPAC name of 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one (CID 169414702) is 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one.
What is the SMILES notation for 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
The canonical SMILES for 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one is Cc1cc(CCC(C)C)oc(=O)c1C(=O)N1CCC(C(O)Cc2ccccc2)CC1.
What is the InChIKey of 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
The InChIKey is AWICQXATNBJXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-17(2)9-10-21-15-18(3)23(25(29)30-21)24(28)26-13-11-20(12-14-26)22(27)16-19-7-5-4-6-8-19/h4-8,15,17,20,22,27H,9-14,16H2,1-3H3.
What are the key properties of 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one has a molecular weight of 411.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one is sourced from PubChem (CID 169414702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).