(1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C15H20N2O2 — CID 11507187

IUPAC(1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CC[C@@H](Cn2ccccc2=O)[C@H]2CCCCN12
InChIInChI=1S/C15H20N2O2/c18-14-6-2-3-9-16(14)11-12-7-8-15(19)17-10-4-1-5-13(12)17/h2-3,6,9,12-13H,1,4-5,7-8,10-11H2/t12-,13+/m0/s1
InChIKeyNLFQTHGKFQQBSP-QWHCGFSZSA-N
MW260.34 g/mol
LogP1.64
Rot. Bonds2

About (1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 11507187) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID11507187
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CC[C@@H](Cn2ccccc2=O)[C@H]2CCCCN12
InChIInChI=1S/C15H20N2O2/c18-14-6-2-3-9-16(14)11-12-7-8-15(19)17-10-4-1-5-13(12)17/h2-3,6,9,12-13H,1,4-5,7-8,10-11H2/t12-,13+/m0/s1
InChIKeyNLFQTHGKFQQBSP-QWHCGFSZSA-N
XLogP1.64
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 11507187) is (1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is O=C1CC[C@@H](Cn2ccccc2=O)[C@H]2CCCCN12.
What is the InChIKey of (1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is NLFQTHGKFQQBSP-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-14-6-2-3-9-16(14)11-12-7-8-15(19)17-10-4-1-5-13(12)17/h2-3,6,9,12-13H,1,4-5,7-8,10-11H2/t12-,13+/m0/s1.
What are the key properties of (1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 260.34 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-[(2-oxo-1-pyridinyl)methyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 11507187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).