5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane

C28H29N7O — CID 142401637

About 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane

5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane (PubChem CID 142401637) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane.

Molecular Properties

• Compound Name: 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane
• PubChem CID: 142401637
• Molecular Formula: C28H29N7O
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.24
• IUPAC Name: 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane
• SMILES: C.C.C#Cc1ccc2c(c1)-n1nnc(Cc3ccccc3)c1Cc1c(-c3nc(C(C)C)no3)ncn1-2
• InChI: InChI=1S/C26H21N7O.2CH4/c1-4-17-10-11-20-22(13-17)33-21(19(29-31-33)12-18-8-6-5-7-9-18)14-23-24(27-15-32(20)23)26-28-25(16(2)3)30-34-26;;/h1,5-11,13,15-16H,12,14H2,2-3H3;2*1H4
• InChIKey: JWNYZWCKJRPCBS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 87.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane?

The IUPAC name of 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane (CID 142401637) is 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane.

What is the SMILES notation for 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane?

The canonical SMILES for 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane is C.C.C#Cc1ccc2c(c1)-n1nnc(Cc3ccccc3)c1Cc1c(-c3nc(C(C)C)no3)ncn1-2.

What is the InChIKey of 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane?

The InChIKey is JWNYZWCKJRPCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O.2CH4/c1-4-17-10-11-20-22(13-17)33-21(19(29-31-33)12-18-8-6-5-7-9-18)14-23-24(27-15-32(20)23)26-28-25(16(2)3)30-34-26;;/h1,5-11,13,15-16H,12,14H2,2-3H3;2*1H4.

What are the key properties of 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane?

5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane has a molecular weight of 479.59 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-benzyl-16-ethynyl-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)-3-propan-2-yl-1,2,4-oxadiazole;methane is sourced from PubChem (CID 142401637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).