5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole

C27H26N6O2 — CID 170951458

About 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole

5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole (PubChem CID 170951458) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole
• PubChem CID: 170951458
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole
• SMILES: COc1ccc2c(c1)-c1nn(Cc3ccccc3)cc1Cc1c(-c3nc(C(C)(C)C)no3)ncn1-2
• InChI: InChI=1S/C27H26N6O2/c1-27(2,3)26-29-25(35-31-26)24-22-12-18-15-32(14-17-8-6-5-7-9-17)30-23(18)20-13-19(34-4)10-11-21(20)33(22)16-28-24/h5-11,13,15-16H,12,14H2,1-4H3
• InChIKey: MUNCCKBZMXTLFR-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole?

The IUPAC name of 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole (CID 170951458) is 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole.

What is the SMILES notation for 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole?

The canonical SMILES for 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole is COc1ccc2c(c1)-c1nn(Cc3ccccc3)cc1Cc1c(-c3nc(C(C)(C)C)no3)ncn1-2.

What is the InChIKey of 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole?

The InChIKey is MUNCCKBZMXTLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-27(2,3)26-29-25(35-31-26)24-22-12-18-15-32(14-17-8-6-5-7-9-17)30-23(18)20-13-19(34-4)10-11-21(20)33(22)16-28-24/h5-11,13,15-16H,12,14H2,1-4H3.

What are the key properties of 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole?

5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole has a molecular weight of 466.55 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 170951458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).