N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide

C21H28N2O4 — CID 54642946

IUPACN-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO
InChIInChI=1S/C21H28N2O4/c24-15-19-18(22-20(25)13-16-7-3-1-4-8-16)10-9-17(27-19)14-21(26)23-11-5-2-6-12-23/h1,3-4,7-10,17-19,24H,2,5-6,11-15H2,(H,22,25)/t17-,18-,19-/m1/s1
InChIKeyCGRFWBPSIYMFCM-GUDVDZBRSA-N
MW372.47 g/mol
LogP1.43
Rot. Bonds6

About N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide

N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide (PubChem CID 54642946) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide
PubChem CID54642946
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO
InChIInChI=1S/C21H28N2O4/c24-15-19-18(22-20(25)13-16-7-3-1-4-8-16)10-9-17(27-19)14-21(26)23-11-5-2-6-12-23/h1,3-4,7-10,17-19,24H,2,5-6,11-15H2,(H,22,25)/t17-,18-,19-/m1/s1
InChIKeyCGRFWBPSIYMFCM-GUDVDZBRSA-N
XLogP1.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide
CID 54639819
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyridin-2-ylacetamide
CID 54642921
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-methoxyacetamide
CID 54639072
N-[(2R,3S,6S)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54645432
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide
CID 54639147
3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide
CID 54642982
N-[(2S,3S,6S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyrazine-2-carboxamide
CID 54638452
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide
CID 54643047
1-(2-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]urea
CID 54638626
N-[(2R,3S,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-methylbenzenesulfonamide
CID 54639185
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640165

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide?
The IUPAC name of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide (CID 54642946) is N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide?
The InChIKey is CGRFWBPSIYMFCM-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-15-19-18(22-20(25)13-16-7-3-1-4-8-16)10-9-17(27-19)14-21(26)23-11-5-2-6-12-23/h1,3-4,7-10,17-19,24H,2,5-6,11-15H2,(H,22,25)/t17-,18-,19-/m1/s1.
What are the key properties of N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide?
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide has a molecular weight of 372.47 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]-2-phenylacetamide is sourced from PubChem (CID 54642946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).