(3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C13H17N3O3 — CID 138380797

IUPAC(3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1cc(C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)no1
InChIInChI=1S/C13H17N3O3/c1-8-5-11(14-19-8)13(18)16-6-9-3-4-15(2)12(17)10(9)7-16/h5,9-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyGHMNOTJXXNKMRA-ZJUUUORDSA-N
MW263.30 g/mol
LogP0.53
Rot. Bonds1

About (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138380797) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138380797
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1cc(C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)no1
InChIInChI=1S/C13H17N3O3/c1-8-5-11(14-19-8)13(18)16-6-9-3-4-15(2)12(17)10(9)7-16/h5,9-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyGHMNOTJXXNKMRA-ZJUUUORDSA-N
XLogP0.53
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

(3aR,7aS)-2-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138378781
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129366335
(3,5-dimethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51072597
(4-chloropiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 66155616
(3aR,7aS)-2-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138384978
N-cyclohexyl-N-methyl-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide
CID 90511305
(4-bromopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 80662471
(4-aminopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 72716281
(3-chloro-4-methylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 102961313
(5-methyl-1,2-oxazol-3-yl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66201861
[1-(5-methyl-1,2-oxazole-3-carbonyl)azetidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 90511562
(4-cyclopentylpiperazin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 121184683

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138380797) is (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cc1cc(C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)no1.
What is the InChIKey of (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is GHMNOTJXXNKMRA-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-5-11(14-19-8)13(18)16-6-9-3-4-15(2)12(17)10(9)7-16/h5,9-10H,3-4,6-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 263.30 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-methyl-2-(5-methyl-1,2-oxazole-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138380797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).