3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole

C20H19N7O3 — CID 11153957

IUPAC3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
SMILESCc1noc(-c2nnc3c4c(c(OCc5cccc[n+]5[O-])nn23)C2CCC4CC2)n1
InChIInChI=1S/C20H19N7O3/c1-11-21-20(30-25-11)18-23-22-17-15-12-5-7-13(8-6-12)16(15)19(24-27(17)18)29-10-14-4-2-3-9-26(14)28/h2-4,9,12-13H,5-8,10H2,1H3
InChIKeyGMFUIVLIESEUHZ-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.45
Rot. Bonds4

About 3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole

3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole (PubChem CID 11153957) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
PubChem CID11153957
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
SMILESCc1noc(-c2nnc3c4c(c(OCc5cccc[n+]5[O-])nn23)C2CCC4CC2)n1
InChIInChI=1S/C20H19N7O3/c1-11-21-20(30-25-11)18-23-22-17-15-12-5-7-13(8-6-12)16(15)19(24-27(17)18)29-10-14-4-2-3-9-26(14)28/h2-4,9,12-13H,5-8,10H2,1H3
InChIKeyGMFUIVLIESEUHZ-UHFFFAOYSA-N
XLogP2.45
TPSA118.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole (CID 11153957) is 3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole is Cc1noc(-c2nnc3c4c(c(OCc5cccc[n+]5[O-])nn23)C2CCC4CC2)n1.
What is the InChIKey of 3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole?
The InChIKey is GMFUIVLIESEUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-11-21-20(30-25-11)18-23-22-17-15-12-5-7-13(8-6-12)16(15)19(24-27(17)18)29-10-14-4-2-3-9-26(14)28/h2-4,9,12-13H,5-8,10H2,1H3.
What are the key properties of 3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole?
3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole has a molecular weight of 405.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 11153957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).