1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one

C16H22N2O2 — CID 8849934

IUPAC1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one
SMILESO=C(Cn1ccccc1=O)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C16H22N2O2/c19-15-9-3-4-10-17(15)12-16(20)18-11-5-7-13-6-1-2-8-14(13)18/h3-4,9-10,13-14H,1-2,5-8,11-12H2/t13-,14+/m1/s1
InChIKeyYMRMYXSEGAZHON-KGLIPLIRSA-N
MW274.36 g/mol
LogP2.03
Rot. Bonds2

About 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one

1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one (PubChem CID 8849934) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one
PubChem CID8849934
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one
SMILESO=C(Cn1ccccc1=O)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C16H22N2O2/c19-15-9-3-4-10-17(15)12-16(20)18-11-5-7-13-6-1-2-8-14(13)18/h3-4,9-10,13-14H,1-2,5-8,11-12H2/t13-,14+/m1/s1
InChIKeyYMRMYXSEGAZHON-KGLIPLIRSA-N
XLogP2.03
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one (CID 8849934) is 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one is O=C(Cn1ccccc1=O)N1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one?
The InChIKey is YMRMYXSEGAZHON-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-15-9-3-4-10-17(15)12-16(20)18-11-5-7-13-6-1-2-8-14(13)18/h3-4,9-10,13-14H,1-2,5-8,11-12H2/t13-,14+/m1/s1.
What are the key properties of 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one?
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 8849934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).