3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one

C31H30N4O2 — CID 137069196

IUPAC3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1nc2c(C)cccc2n1C(C)c1ccc2c(c1)CCc1ccccc1C2=Cc1noc(=O)[nH]1
InChIInChI=1S/C31H30N4O2/c1-4-8-29-33-30-19(2)9-7-12-27(30)35(29)20(3)22-15-16-25-23(17-22)14-13-21-10-5-6-11-24(21)26(25)18-28-32-31(36)37-34-28/h5-7,9-12,15-18,20H,4,8,13-14H2,1-3H3,(H,32,34,36)
InChIKeyXYKFBKIWRUXFPT-UHFFFAOYSA-N
MW490.61 g/mol
LogP6.27
Rot. Bonds5

About 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137069196) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137069196
Molecular FormulaC31H30N4O2
Molecular Weight490.61 g/mol
Exact Mass490.24
IUPAC Name3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1nc2c(C)cccc2n1C(C)c1ccc2c(c1)CCc1ccccc1C2=Cc1noc(=O)[nH]1
InChIInChI=1S/C31H30N4O2/c1-4-8-29-33-30-19(2)9-7-12-27(30)35(29)20(3)22-15-16-25-23(17-22)14-13-21-10-5-6-11-24(21)26(25)18-28-32-31(36)37-34-28/h5-7,9-12,15-18,20H,4,8,13-14H2,1-3H3,(H,32,34,36)
InChIKeyXYKFBKIWRUXFPT-UHFFFAOYSA-N
XLogP6.27
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one (CID 137069196) is 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one is CCCc1nc2c(C)cccc2n1C(C)c1ccc2c(c1)CCc1ccccc1C2=Cc1noc(=O)[nH]1.
What is the InChIKey of 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is XYKFBKIWRUXFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-4-8-29-33-30-19(2)9-7-12-27(30)35(29)20(3)22-15-16-25-23(17-22)14-13-21-10-5-6-11-24(21)26(25)18-28-32-31(36)37-34-28/h5-7,9-12,15-18,20H,4,8,13-14H2,1-3H3,(H,32,34,36).
What are the key properties of 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 490.61 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-(4-methyl-2-propylbenzimidazol-1-yl)ethyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137069196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).