3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole

C24H21N7O2 — CID 170195192

IUPAC3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole
SMILESCc1ccc(OCc2nnn3c2Cc2c(-c4nc(C)no4)ncn2-c2ccc(C)cc2-3)cc1
InChIInChI=1S/C24H21N7O2/c1-14-4-7-17(8-5-14)32-12-18-20-11-22-23(24-26-16(3)28-33-24)25-13-30(22)19-9-6-15(2)10-21(19)31(20)29-27-18/h4-10,13H,11-12H2,1-3H3
InChIKeyFATUKAJVWVWIEY-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.91
Rot. Bonds4

About 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole

3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole (PubChem CID 170195192) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole
PubChem CID170195192
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole
SMILESCc1ccc(OCc2nnn3c2Cc2c(-c4nc(C)no4)ncn2-c2ccc(C)cc2-3)cc1
InChIInChI=1S/C24H21N7O2/c1-14-4-7-17(8-5-14)32-12-18-20-11-22-23(24-26-16(3)28-33-24)25-13-30(22)19-9-6-15(2)10-21(19)31(20)29-27-18/h4-10,13H,11-12H2,1-3H3
InChIKeyFATUKAJVWVWIEY-UHFFFAOYSA-N
XLogP3.91
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole (CID 170195192) is 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole is Cc1ccc(OCc2nnn3c2Cc2c(-c4nc(C)no4)ncn2-c2ccc(C)cc2-3)cc1.
What is the InChIKey of 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole?
The InChIKey is FATUKAJVWVWIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2/c1-14-4-7-17(8-5-14)32-12-18-20-11-22-23(24-26-16(3)28-33-24)25-13-30(22)19-9-6-15(2)10-21(19)31(20)29-27-18/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole?
3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole has a molecular weight of 439.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[16-methyl-5-[(4-methylphenoxy)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 170195192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).