2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide

C15H22N4O3 — CID 125200864

IUPAC2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@H]2CN(C(=O)c3cccn3C)C[C@@H]21
InChIInChI=1S/C15H22N4O3/c1-16-14(20)10-18-6-7-22-13-9-19(8-12(13)18)15(21)11-4-3-5-17(11)2/h3-5,12-13H,6-10H2,1-2H3,(H,16,20)/t12-,13-/m0/s1
InChIKeyJJUKBTYRCHKQNQ-STQMWFEESA-N
MW306.37 g/mol
LogP-0.70
Rot. Bonds3

About 2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide

2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (PubChem CID 125200864) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
PubChem CID125200864
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCO[C@H]2CN(C(=O)c3cccn3C)C[C@@H]21
InChIInChI=1S/C15H22N4O3/c1-16-14(20)10-18-6-7-22-13-9-19(8-12(13)18)15(21)11-4-3-5-17(11)2/h3-5,12-13H,6-10H2,1-2H3,(H,16,20)/t12-,13-/m0/s1
InChIKeyJJUKBTYRCHKQNQ-STQMWFEESA-N
XLogP-0.70
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide (CID 125200864) is 2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is CNC(=O)CN1CCO[C@H]2CN(C(=O)c3cccn3C)C[C@@H]21.
What is the InChIKey of 2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
The InChIKey is JJUKBTYRCHKQNQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N4O3/c1-16-14(20)10-18-6-7-22-13-9-19(8-12(13)18)15(21)11-4-3-5-17(11)2/h3-5,12-13H,6-10H2,1-2H3,(H,16,20)/t12-,13-/m0/s1.
What are the key properties of 2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide?
2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide has a molecular weight of 306.37 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-6-(1-methylpyrrole-2-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide is sourced from PubChem (CID 125200864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).