(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

C17H20N4O3 — CID 138378781

IUPAC(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
SMILESCc1cc(C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)c2c(C)noc2n1
InChIInChI=1S/C17H20N4O3/c1-9-6-12(14-10(2)19-24-15(14)18-9)17(23)21-7-11-4-5-20(3)16(22)13(11)8-21/h6,11,13H,4-5,7-8H2,1-3H3/t11-,13+/m1/s1
InChIKeyCWXOHOHHFRMJHJ-YPMHNXCESA-N
MW328.37 g/mol
LogP1.39
Rot. Bonds1

About (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

(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 (PubChem CID 138378781) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138378781
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(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
SMILESCc1cc(C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)c2c(C)noc2n1
InChIInChI=1S/C17H20N4O3/c1-9-6-12(14-10(2)19-24-15(14)18-9)17(23)21-7-11-4-5-20(3)16(22)13(11)8-21/h6,11,13H,4-5,7-8H2,1-3H3/t11-,13+/m1/s1
InChIKeyCWXOHOHHFRMJHJ-YPMHNXCESA-N
XLogP1.39
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 51853281
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95294919
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95294918
1-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 18160027
N-[(4S,5S)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-5-hydroxyazepan-4-yl]acetamide
CID 110126922
[4-(2-adamantyl)piperazin-1-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 19590825
(6R)-1-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124961535
[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 18133209
ethyl 4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 36860748
(3aR,7aS)-5-methyl-2-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138379735
6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119135858

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)N2C[C@H]3CCN(C)C(=O)[C@H]3C2)c2c(C)noc2n1.
What is the InChIKey of (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?
The InChIKey is CWXOHOHHFRMJHJ-YPMHNXCESA-N. The full InChI is InChI=1S/C17H20N4O3/c1-9-6-12(14-10(2)19-24-15(14)18-9)17(23)21-7-11-4-5-20(3)16(22)13(11)8-21/h6,11,13H,4-5,7-8H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 328.37 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138378781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).