3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole

C22H26N4O2 — CID 71104449

IUPAC3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCc1noc(COC2(C)CC3CCCN4CCc5c(n2c2ccccc52)C34)n1
InChIInChI=1S/C22H26N4O2/c1-14-23-19(28-24-14)13-27-22(2)12-15-6-5-10-25-11-9-17-16-7-3-4-8-18(16)26(22)21(17)20(15)25/h3-4,7-8,15,20H,5-6,9-13H2,1-2H3
InChIKeyVAIXBYHQCGYCDF-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.94
Rot. Bonds3

About 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole

3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole (PubChem CID 71104449) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole
PubChem CID71104449
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCc1noc(COC2(C)CC3CCCN4CCc5c(n2c2ccccc52)C34)n1
InChIInChI=1S/C22H26N4O2/c1-14-23-19(28-24-14)13-27-22(2)12-15-6-5-10-25-11-9-17-16-7-3-4-8-18(16)26(22)21(17)20(15)25/h3-4,7-8,15,20H,5-6,9-13H2,1-2H3
InChIKeyVAIXBYHQCGYCDF-UHFFFAOYSA-N
XLogP3.94
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole (CID 71104449) is 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole is Cc1noc(COC2(C)CC3CCCN4CCc5c(n2c2ccccc52)C34)n1.
What is the InChIKey of 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole?
The InChIKey is VAIXBYHQCGYCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-23-19(28-24-14)13-27-22(2)12-15-6-5-10-25-11-9-17-16-7-3-4-8-18(16)26(22)21(17)20(15)25/h3-4,7-8,15,20H,5-6,9-13H2,1-2H3.
What are the key properties of 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole?
3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole has a molecular weight of 378.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(17-methyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl)oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71104449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).