1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone

C12H17N3O2 — CID 68602065

IUPAC1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CCC3CNCC3C2)on1
InChIInChI=1S/C12H17N3O2/c1-8-4-11(17-14-8)12(16)15-3-2-9-5-13-6-10(9)7-15/h4,9-10,13H,2-3,5-7H2,1H3
InChIKeyCQJXEXGZUNGVBG-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.66
Rot. Bonds1

About 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone

1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 68602065) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID68602065
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CCC3CNCC3C2)on1
InChIInChI=1S/C12H17N3O2/c1-8-4-11(17-14-8)12(16)15-3-2-9-5-13-6-10(9)7-15/h4,9-10,13H,2-3,5-7H2,1H3
InChIKeyCQJXEXGZUNGVBG-UHFFFAOYSA-N
XLogP0.66
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl-(3-methyl-1,2-oxazol-5-yl)methanone
CID 68604049
(3-chloropiperidin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 63392780
CID 88944448
CID 88944448
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
CID 120659268
(3-aminoazetidin-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 65244680
[4-(aminomethyl)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone;hydrochloride
CID 119423963
[4-(1-aminoethyl)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 63596014
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(1,2-oxazol-3-yl)methanone
CID 68602552
(3-methyl-1,2-oxazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 20868333
2-(3-methyl-1,2-oxazole-5-carbonyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 66866376
[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 47296940
(1R,16S)-18-(3-methyl-1,2-oxazole-5-carbonyl)-10-oxa-2,18-diazatricyclo[14.4.0.04,9]icosa-4,6,8-trien-3-one
CID 155987392

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone (CID 68602065) is 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2CCC3CNCC3C2)on1.
What is the InChIKey of 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is CQJXEXGZUNGVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-4-11(17-14-8)12(16)15-3-2-9-5-13-6-10(9)7-15/h4,9-10,13H,2-3,5-7H2,1H3.
What are the key properties of 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone?
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 235.29 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 68602065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).