[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone

C15H18N2O3 — CID 56864464

IUPAC[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C15H18N2O3/c1-19-14-9(3-2-6-16-14)15(18)17-7-10-11(8-17)13-5-4-12(10)20-13/h2-3,6,10-13H,4-5,7-8H2,1H3/t10-,11+,12+,13-
InChIKeyKDZDAGXGBFKICU-FNFFVJSTSA-N
MW274.32 g/mol
LogP1.34
Rot. Bonds2

About [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone

[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 56864464) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID56864464
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C15H18N2O3/c1-19-14-9(3-2-6-16-14)15(18)17-7-10-11(8-17)13-5-4-12(10)20-13/h2-3,6,10-13H,4-5,7-8H2,1H3/t10-,11+,12+,13-
InChIKeyKDZDAGXGBFKICU-FNFFVJSTSA-N
XLogP1.34
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone with MolForge

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Related Compounds

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-3-pyridinyl)methanone
CID 66211207
(2-methoxy-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 110849089
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 102938279
N-[[(3S,3aR,6aR)-5-(2-methoxypyridine-3-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
CID 124795081
[(2R)-2-ethylmorpholin-4-yl]-(2-methoxy-3-pyridinyl)methanone
CID 94023356
N-[(2-methoxy-3-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144096
(4-amino-3-ethylpiperidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 81458525
(3,3-difluoroazetidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 122269321
[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 80660116
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 114801254
(2-methoxy-3-pyridinyl)-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]methanone
CID 90627573
(2-methoxy-3-pyridinyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098437

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone (CID 56864464) is [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone is COc1ncccc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is KDZDAGXGBFKICU-FNFFVJSTSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-19-14-9(3-2-6-16-14)15(18)17-7-10-11(8-17)13-5-4-12(10)20-13/h2-3,6,10-13H,4-5,7-8H2,1H3/t10-,11+,12+,13-.
What are the key properties of [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone?
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 274.32 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 56864464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).