(7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol

C13H18N4O5 — CID 51586487

IUPAC(7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
SMILESC[C@@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@]21O
InChIInChI=1S/C13H18N4O5/c1-8-12(15-4-6-21-7-5-15)16(19)10-3-2-9-11(13(8,10)18)14-22-17(9)20/h8,12,18H,2-7H2,1H3/t8-,12-,13-/m1/s1
InChIKeyQHHPNWHXZRWHCV-BZHVJNSISA-N
MW310.31 g/mol
LogP-1.30
Rot. Bonds1

About (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol

(7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol (PubChem CID 51586487) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol.

Molecular Properties

Compound Name(7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
PubChem CID51586487
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name(7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
SMILESC[C@@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@]21O
InChIInChI=1S/C13H18N4O5/c1-8-12(15-4-6-21-7-5-15)16(19)10-3-2-9-11(13(8,10)18)14-22-17(9)20/h8,12,18H,2-7H2,1H3/t8-,12-,13-/m1/s1
InChIKeyQHHPNWHXZRWHCV-BZHVJNSISA-N
XLogP-1.30
TPSA111.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol with MolForge

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Related Compounds

7-methyl-7-morpholin-4-yl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
CID 657708
7-methyl-7-morpholin-4-yl-3,6-dioxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol
CID 2837738
6a-morpholin-4-yl-6-oxido-5,7,8,9,10,10a-hexahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-6-ium-10b-ol
CID 3099462
11-Morpholin-4-yl-10-oxido-4-oxa-3,5-diaza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-1-ol
CID 2837736
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 2837734
7-(morpholin-4-yl)-4,5,7,8-tetrahydro-8aH-[1,2,5]oxadiazolo[3,4-e]indol-8a-ol 6-oxide
CID 3099431
8-methyl-7-(morpholin-4-yl)-4,5,7,8-tetrahydro-8aH-[1,2,5]oxadiazolo[3,4-e]indol-8a-ol 3,6-dioxide
CID 3092292
6a-morpholin-4-yl-3,6-dioxido-5,7,8,9,10,10a-hexahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazole-3,6-diium-10b-ol
CID 3099465
(6aR,10aS,10bS)-6a-morpholin-4-yl-6-oxido-5,7,8,9,10,10a-hexahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-6-ium-10b-ol
CID 832831
(6aS,10aR,10bR)-6a-morpholin-4-yl-6-oxido-5,7,8,9,10,10a-hexahydro-4H-[1,2,5]oxadiazolo[3,4-c]carbazol-6-ium-10b-ol
CID 1204659
(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
(1R,11S,15R)-11-morpholin-4-yl-10-oxido-4-oxa-3,5-diaza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-1-ol
CID 1376763

Frequently Asked Questions

What is the IUPAC name of (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The IUPAC name of (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol (CID 51586487) is (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol.
What is the SMILES notation for (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The canonical SMILES for (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol is C[C@@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@]21O.
What is the InChIKey of (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
The InChIKey is QHHPNWHXZRWHCV-BZHVJNSISA-N. The full InChI is InChI=1S/C13H18N4O5/c1-8-12(15-4-6-21-7-5-15)16(19)10-3-2-9-11(13(8,10)18)14-22-17(9)20/h8,12,18H,2-7H2,1H3/t8-,12-,13-/m1/s1.
What are the key properties of (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol?
(7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol has a molecular weight of 310.31 g/mol, XLogP of -1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,8aS)-8-methyl-7-morpholin-4-yl-3,6-dioxido-4,5,7,8-tetrahydropyrrolo[2,3-g][2,1,3]benzoxadiazole-3,6-diium-8a-ol is sourced from PubChem (CID 51586487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).