(4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one

C16H21NO2 — CID 54424656

IUPAC(4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one
SMILESCC1C[C@@H]2COCC[C@@H]2N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO2/c1-12-9-14-11-19-8-7-15(14)17(16(12)18)10-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/t12?,14-,15+/m1/s1
InChIKeyWDFPJBMVNVENFL-UCWKZMIHSA-N
MW259.35 g/mol
LogP2.46
Rot. Bonds2

About (4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one

(4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one (PubChem CID 54424656) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one
PubChem CID54424656
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one
SMILESCC1C[C@@H]2COCC[C@@H]2N(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO2/c1-12-9-14-11-19-8-7-15(14)17(16(12)18)10-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/t12?,14-,15+/m1/s1
InChIKeyWDFPJBMVNVENFL-UCWKZMIHSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one?
The IUPAC name of (4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one (CID 54424656) is (4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one.
What is the SMILES notation for (4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one?
The canonical SMILES for (4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one is CC1C[C@@H]2COCC[C@@H]2N(Cc2ccccc2)C1=O.
What is the InChIKey of (4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one?
The InChIKey is WDFPJBMVNVENFL-UCWKZMIHSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-9-14-11-19-8-7-15(14)17(16(12)18)10-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/t12?,14-,15+/m1/s1.
What are the key properties of (4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one?
(4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-benzyl-3-methyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[4,3-b]pyridin-2-one is sourced from PubChem (CID 54424656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).