3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one

C16H22N2O2 — CID 95976756

IUPAC3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C16H22N2O2/c1-11-8-9-13(15(19)17-11)16(20)18-10-4-6-12-5-2-3-7-14(12)18/h8-9,12,14H,2-7,10H2,1H3,(H,17,19)/t12-,14+/m1/s1
InChIKeyISEJHVCJCGXTJJ-OCCSQVGLSA-N
MW274.36 g/mol
LogP2.48
Rot. Bonds1

About 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one

3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one (PubChem CID 95976756) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
PubChem CID95976756
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C16H22N2O2/c1-11-8-9-13(15(19)17-11)16(20)18-10-4-6-12-5-2-3-7-14(12)18/h8-9,12,14H,2-7,10H2,1H3,(H,17,19)/t12-,14+/m1/s1
InChIKeyISEJHVCJCGXTJJ-OCCSQVGLSA-N
XLogP2.48
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one (CID 95976756) is 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one is Cc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c(=O)[nH]1.
What is the InChIKey of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
The InChIKey is ISEJHVCJCGXTJJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11-8-9-13(15(19)17-11)16(20)18-10-4-6-12-5-2-3-7-14(12)18/h8-9,12,14H,2-7,10H2,1H3,(H,17,19)/t12-,14+/m1/s1.
What are the key properties of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one?
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 95976756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).