(3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C16H17N5O4 — CID 146119980

IUPAC(3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCc1nccc(O[C@@H]2C(=O)N(C)[C@@H]3CN(C(=O)c4ccno4)C[C@H]23)n1
InChIInChI=1S/C16H17N5O4/c1-9-17-5-4-13(19-9)24-14-10-7-21(8-11(10)20(2)16(14)23)15(22)12-3-6-18-25-12/h3-6,10-11,14H,7-8H2,1-2H3/t10-,11+,14-/m0/s1
InChIKeyBOPOLLKEUGDROU-WDMOLILDSA-N
MW343.34 g/mol
LogP0.13
Rot. Bonds3

About (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119980) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119980
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name(3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCc1nccc(O[C@@H]2C(=O)N(C)[C@@H]3CN(C(=O)c4ccno4)C[C@H]23)n1
InChIInChI=1S/C16H17N5O4/c1-9-17-5-4-13(19-9)24-14-10-7-21(8-11(10)20(2)16(14)23)15(22)12-3-6-18-25-12/h3-6,10-11,14H,7-8H2,1-2H3/t10-,11+,14-/m0/s1
InChIKeyBOPOLLKEUGDROU-WDMOLILDSA-N
XLogP0.13
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Related Compounds

(3S,3aS,6aS)-N-(2-chlorophenyl)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119957
1,2-oxazol-5-yl-(3-quinolin-2-yloxyazetidin-1-yl)methanone
CID 122250187
5-[4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carbonyl]pyran-2-one
CID 121162543
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 121017545
(3,3-dimethylazetidin-1-yl)-(1,2-oxazol-5-yl)methanone
CID 130666904
methyl 1-(1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylate
CID 115825393
(3,5-dimethoxyphenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162428
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 91627450
1,2-oxazol-5-yl-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098383
[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-pyridin-2-ylmethanone
CID 122260869
[3-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 91627736
(3-aminoazetidin-1-yl)-(2-methylpyrimidin-4-yl)methanone
CID 130925967

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119980) is (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is Cc1nccc(O[C@@H]2C(=O)N(C)[C@@H]3CN(C(=O)c4ccno4)C[C@H]23)n1.
What is the InChIKey of (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is BOPOLLKEUGDROU-WDMOLILDSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-9-17-5-4-13(19-9)24-14-10-7-21(8-11(10)20(2)16(14)23)15(22)12-3-6-18-25-12/h3-6,10-11,14H,7-8H2,1-2H3/t10-,11+,14-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 343.34 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-methyl-3-(2-methylpyrimidin-4-yl)oxy-5-(1,2-oxazole-5-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).