(3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

C13H14N6O2 — CID 154818080

IUPAC(3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESCc1ccn2c(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)nnc2n1
InChIInChI=1S/C13H14N6O2/c1-7-2-3-19-11(16-17-13(19)14-7)12(21)18-5-8-4-10(20)15-9(8)6-18/h2-3,8-9H,4-6H2,1H3,(H,15,20)/t8-,9+/m0/s1
InChIKeySDQNBAQXROADAN-DTWKUNHWSA-N
MW286.30 g/mol
LogP-0.61
Rot. Bonds1

About (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one

(3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (PubChem CID 154818080) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
PubChem CID154818080
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name(3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
SMILESCc1ccn2c(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)nnc2n1
InChIInChI=1S/C13H14N6O2/c1-7-2-3-19-11(16-17-13(19)14-7)12(21)18-5-8-4-10(20)15-9(8)6-18/h2-3,8-9H,4-6H2,1H3,(H,15,20)/t8-,9+/m0/s1
InChIKeySDQNBAQXROADAN-DTWKUNHWSA-N
XLogP-0.61
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one with MolForge

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Related Compounds

(3aS,6aS)-5-(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146039206
(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
CID 72933391
(3aS,6aS)-5-[2-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154569468
(3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146044186
(3aS,6aS)-5-(2-chloro-5-pyrazol-1-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146044148
(3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid
CID 154892205
(3aS,6aS)-5-(1-oxo-2,3-dihydroindene-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146046163
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
CID 118791548
(3aS,6aS)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 154570959
(3aS,6aS)-5-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146038788
[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanone
CID 91795452
(3aS,6aS)-5-[6-(1-benzofuran-6-yl)naphthalene-2-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 175642500

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The IUPAC name of (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one (CID 154818080) is (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one.
What is the SMILES notation for (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The canonical SMILES for (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is Cc1ccn2c(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)nnc2n1.
What is the InChIKey of (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
The InChIKey is SDQNBAQXROADAN-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-7-2-3-19-11(16-17-13(19)14-7)12(21)18-5-8-4-10(20)15-9(8)6-18/h2-3,8-9H,4-6H2,1H3,(H,15,20)/t8-,9+/m0/s1.
What are the key properties of (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one?
(3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one has a molecular weight of 286.30 g/mol, XLogP of -0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one is sourced from PubChem (CID 154818080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).