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

C16H22N4O5 — CID 3099465

IUPAC6a-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
SMILES[O-][N+]1=C2CCc3c(no[n+]3[O-])C2(O)C2CCCCC21N1CCOCC1
InChIInChI=1S/C16H22N4O5/c21-16-12-3-1-2-6-15(12,18-7-9-24-10-8-18)19(22)13(16)5-4-11-14(16)17-25-20(11)23/h12,21H,1-10H2
InChIKeyPBHMCURDJGREHE-UHFFFAOYSA-N
MW350.38 g/mol
LogP-0.37
Rot. Bonds1

About 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

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 (PubChem CID 3099465) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6a-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
PubChem CID3099465
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name6a-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
SMILES[O-][N+]1=C2CCc3c(no[n+]3[O-])C2(O)C2CCCCC21N1CCOCC1
InChIInChI=1S/C16H22N4O5/c21-16-12-3-1-2-6-15(12,18-7-9-24-10-8-18)19(22)13(16)5-4-11-14(16)17-25-20(11)23/h12,21H,1-10H2
InChIKeyPBHMCURDJGREHE-UHFFFAOYSA-N
XLogP-0.37
TPSA111.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-0.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [O-][N+]1=C2CCc3c(no[n+]3[O-])C2(O)C2CCCCC21N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is PBHMCURDJGREHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c21-16-12-3-1-2-6-15(12,18-7-9-24-10-8-18)19(22)13(16)5-4-11-14(16)17-25-20(11)23/h12,21H,1-10H2.
What are the key properties of 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?
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 has a molecular weight of 350.38 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3099465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).