(7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol

C13H18N4O4 — CID 1376758

IUPAC(7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESC[C@@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3nonc3[C@@]21O
InChIInChI=1S/C13H18N4O4/c1-8-12(16-4-6-20-7-5-16)17(19)10-3-2-9-11(13(8,10)18)15-21-14-9/h8,12,18H,2-7H2,1H3/t8-,12-,13+/m1/s1
InChIKeyMKTSMGVCGMWVPO-WQHBLYJGSA-N
MW294.31 g/mol
LogP-0.54
Rot. Bonds1

About (7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol

(7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (PubChem CID 1376758) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.

Molecular Properties

Compound Name(7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
PubChem CID1376758
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESC[C@@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3nonc3[C@@]21O
InChIInChI=1S/C13H18N4O4/c1-8-12(16-4-6-20-7-5-16)17(19)10-3-2-9-11(13(8,10)18)15-21-14-9/h8,12,18H,2-7H2,1H3/t8-,12-,13+/m1/s1
InChIKeyMKTSMGVCGMWVPO-WQHBLYJGSA-N
XLogP-0.54
TPSA97.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The IUPAC name of (7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (CID 1376758) is (7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.
What is the SMILES notation for (7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The canonical SMILES for (7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is C[C@@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3nonc3[C@@]21O.
What is the InChIKey of (7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The InChIKey is MKTSMGVCGMWVPO-WQHBLYJGSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8-12(16-4-6-20-7-5-16)17(19)10-3-2-9-11(13(8,10)18)15-21-14-9/h8,12,18H,2-7H2,1H3/t8-,12-,13+/m1/s1.
What are the key properties of (7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
(7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol has a molecular weight of 294.31 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,8aR)-8-methyl-7-morpholin-4-yl-6-oxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is sourced from PubChem (CID 1376758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).