3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

C30H29N5O2 — CID 150722293

IUPAC3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCc1nc2c(C)cc(C)nc2n1-c1ccc2c(c1C)CCc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIInChI=1S/C30H29N5O2/c1-6-25-32-27-16(2)15-17(3)31-29(27)35(25)24-14-13-23-21(18(24)4)12-11-20-9-7-8-10-22(20)26(23)19(5)28-33-30(36)37-34-28/h7-10,13-15H,6,11-12H2,1-5H3,(H,33,34,36)/b26-19-
InChIKeyJQCODHZHXUDLPK-XHPQRKPJSA-N
MW491.60 g/mol
LogP5.66
Rot. Bonds3

About 3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one

3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 150722293) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID150722293
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCc1nc2c(C)cc(C)nc2n1-c1ccc2c(c1C)CCc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIInChI=1S/C30H29N5O2/c1-6-25-32-27-16(2)15-17(3)31-29(27)35(25)24-14-13-23-21(18(24)4)12-11-20-9-7-8-10-22(20)26(23)19(5)28-33-30(36)37-34-28/h7-10,13-15H,6,11-12H2,1-5H3,(H,33,34,36)/b26-19-
InChIKeyJQCODHZHXUDLPK-XHPQRKPJSA-N
XLogP5.66
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (CID 150722293) is 3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is CCc1nc2c(C)cc(C)nc2n1-c1ccc2c(c1C)CCc1ccccc1/C2=C(\C)c1noc(=O)[nH]1.
What is the InChIKey of 3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is JQCODHZHXUDLPK-XHPQRKPJSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-6-25-32-27-16(2)15-17(3)31-29(27)35(25)24-14-13-23-21(18(24)4)12-11-20-9-7-8-10-22(20)26(23)19(5)28-33-30(36)37-34-28/h7-10,13-15H,6,11-12H2,1-5H3,(H,33,34,36)/b26-19-.
What are the key properties of 3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 491.60 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-1-[6-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)-7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]ethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 150722293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).