3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole

C34H28N12O2 — CID 139057496

IUPAC3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole
SMILESc1ccc2c(c1)C1=NCCN1c1c(-c3nc(C4CC4)no3)ncn1-2.c1ccc2c(c1)C1=NCCN1c1c(-c3nc(C4CC4)no3)ncn1-2
InChIInChI=1S/2C17H14N6O/c2*1-2-4-12-11(3-1)15-18-7-8-22(15)17-13(19-9-23(12)17)16-20-14(21-24-16)10-5-6-10/h2*1-4,9-10H,5-8H2
InChIKeyRCALLAVKJYNPIT-UHFFFAOYSA-N
MW636.68 g/mol
LogP4.76
Rot. Bonds4

About 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole

3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole (PubChem CID 139057496) has the molecular formula C34H28N12O2 and a molecular weight of 636.68 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole
PubChem CID139057496
Molecular FormulaC34H28N12O2
Molecular Weight636.68 g/mol
Exact Mass636.25
IUPAC Name3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole
SMILESc1ccc2c(c1)C1=NCCN1c1c(-c3nc(C4CC4)no3)ncn1-2.c1ccc2c(c1)C1=NCCN1c1c(-c3nc(C4CC4)no3)ncn1-2
InChIInChI=1S/2C17H14N6O/c2*1-2-4-12-11(3-1)15-18-7-8-22(15)17-13(19-9-23(12)17)16-20-14(21-24-16)10-5-6-10/h2*1-4,9-10H,5-8H2
InChIKeyRCALLAVKJYNPIT-UHFFFAOYSA-N
XLogP4.76
TPSA144.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole (CID 139057496) is 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole is c1ccc2c(c1)C1=NCCN1c1c(-c3nc(C4CC4)no3)ncn1-2.c1ccc2c(c1)C1=NCCN1c1c(-c3nc(C4CC4)no3)ncn1-2.
What is the InChIKey of 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole?
The InChIKey is RCALLAVKJYNPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14N6O/c2*1-2-4-12-11(3-1)15-18-7-8-22(15)17-13(19-9-23(12)17)16-20-14(21-24-16)10-5-6-10/h2*1-4,9-10H,5-8H2.
What are the key properties of 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole?
3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole has a molecular weight of 636.68 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,10,12,14-hexaen-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 139057496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).