2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C17H28N4O2 — CID 71850686

IUPAC2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CC(C)C(=O)N1CC2OCCN(C)C2C1
InChIInChI=1S/C17H28N4O2/c1-11(8-14-12(2)18-20(5)13(14)3)17(22)21-9-15-16(10-21)23-7-6-19(15)4/h11,15-16H,6-10H2,1-5H3
InChIKeyVNKFGBHXSURZPN-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.76
Rot. Bonds3

About 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 71850686) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID71850686
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CC(C)C(=O)N1CC2OCCN(C)C2C1
InChIInChI=1S/C17H28N4O2/c1-11(8-14-12(2)18-20(5)13(14)3)17(22)21-9-15-16(10-21)23-7-6-19(15)4/h11,15-16H,6-10H2,1-5H3
InChIKeyVNKFGBHXSURZPN-UHFFFAOYSA-N
XLogP0.76
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 71850686) is 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CC(C)C(=O)N1CC2OCCN(C)C2C1.
What is the InChIKey of 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is VNKFGBHXSURZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-11(8-14-12(2)18-20(5)13(14)3)17(22)21-9-15-16(10-21)23-7-6-19(15)4/h11,15-16H,6-10H2,1-5H3.
What are the key properties of 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 320.44 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 71850686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).