1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one

C14H22N2O2 — CID 137457386

IUPAC1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one
SMILESCC(C)Nc1cccn(C[C@@H]2CCCCO2)c1=O
InChIInChI=1S/C14H22N2O2/c1-11(2)15-13-7-5-8-16(14(13)17)10-12-6-3-4-9-18-12/h5,7-8,11-12,15H,3-4,6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyCJOIKZUQUFSYOD-LBPRGKRZSA-N
MW250.34 g/mol
LogP2.24
Rot. Bonds4

About 1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one

1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one (PubChem CID 137457386) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one.

Molecular Properties

Compound Name1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one
PubChem CID137457386
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one
SMILESCC(C)Nc1cccn(C[C@@H]2CCCCO2)c1=O
InChIInChI=1S/C14H22N2O2/c1-11(2)15-13-7-5-8-16(14(13)17)10-12-6-3-4-9-18-12/h5,7-8,11-12,15H,3-4,6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyCJOIKZUQUFSYOD-LBPRGKRZSA-N
XLogP2.24
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one?
The IUPAC name of 1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one (CID 137457386) is 1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one.
What is the SMILES notation for 1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one?
The canonical SMILES for 1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one is CC(C)Nc1cccn(C[C@@H]2CCCCO2)c1=O.
What is the InChIKey of 1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one?
The InChIKey is CJOIKZUQUFSYOD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11(2)15-13-7-5-8-16(14(13)17)10-12-6-3-4-9-18-12/h5,7-8,11-12,15H,3-4,6,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one?
1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxan-2-yl]methyl]-3-(propan-2-ylamino)pyridin-2-one is sourced from PubChem (CID 137457386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).