(2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide

C20H24N2O3 — CID 97067524

IUPAC(2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide
SMILESCc1cc(C)c(CNC(=O)[C@H]2CCCO[C@H]2c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H24N2O3/c1-13-11-14(2)22-20(24)17(13)12-21-19(23)16-9-6-10-25-18(16)15-7-4-3-5-8-15/h3-5,7-8,11,16,18H,6,9-10,12H2,1-2H3,(H,21,23)(H,22,24)/t16-,18-/m0/s1
InChIKeyXKWHCUKRCFPMNN-WMZOPIPTSA-N
MW340.42 g/mol
LogP2.78
Rot. Bonds4

About (2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide

(2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide (PubChem CID 97067524) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide
PubChem CID97067524
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide
SMILESCc1cc(C)c(CNC(=O)[C@H]2CCCO[C@H]2c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C20H24N2O3/c1-13-11-14(2)22-20(24)17(13)12-21-19(23)16-9-6-10-25-18(16)15-7-4-3-5-8-15/h3-5,7-8,11,16,18H,6,9-10,12H2,1-2H3,(H,21,23)(H,22,24)/t16-,18-/m0/s1
InChIKeyXKWHCUKRCFPMNN-WMZOPIPTSA-N
XLogP2.78
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide?
The IUPAC name of (2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide (CID 97067524) is (2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide is Cc1cc(C)c(CNC(=O)[C@H]2CCCO[C@H]2c2ccccc2)c(=O)[nH]1.
What is the InChIKey of (2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide?
The InChIKey is XKWHCUKRCFPMNN-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-13-11-14(2)22-20(24)17(13)12-21-19(23)16-9-6-10-25-18(16)15-7-4-3-5-8-15/h3-5,7-8,11,16,18H,6,9-10,12H2,1-2H3,(H,21,23)(H,22,24)/t16-,18-/m0/s1.
What are the key properties of (2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide?
(2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-phenyloxane-3-carboxamide is sourced from PubChem (CID 97067524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).