3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline

C24H24N4O2 — CID 74389987

IUPAC3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline
SMILESCOc1cc(C=CC2=NOC3(C)c4ccccc4CCN23)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24N4O2/c1-17-15-27(16-25-17)21-10-8-18(14-22(21)29-3)9-11-23-26-30-24(2)20-7-5-4-6-19(20)12-13-28(23)24/h4-11,14-16H,12-13H2,1-3H3
InChIKeyDDCCTLVAKAMDNJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.28
Rot. Bonds4

About 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline

3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline (PubChem CID 74389987) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline.

Molecular Properties

Compound Name3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline
PubChem CID74389987
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline
SMILESCOc1cc(C=CC2=NOC3(C)c4ccccc4CCN23)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24N4O2/c1-17-15-27(16-25-17)21-10-8-18(14-22(21)29-3)9-11-23-26-30-24(2)20-7-5-4-6-19(20)12-13-28(23)24/h4-11,14-16H,12-13H2,1-3H3
InChIKeyDDCCTLVAKAMDNJ-UHFFFAOYSA-N
XLogP4.28
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline with MolForge

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Related Compounds

7a-(2-chlorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,7-dihydro-5H-pyrrolo[1,2-d][1,2,4]oxadiazole
CID 74389758
3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-[(4-methoxyphenyl)methyl]spiro[1,2,4-oxadiazole-5,3'-1,2-dihydroindene]
CID 59502153
8a-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-6,8-dihydro-5H-[1,2,4]oxadiazolo[5,4-c][1,4]oxazine
CID 74389638
5-(4-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
CID 25144854
5-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
CID 74396066
3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one
CID 66960918
8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3-pyridin-2-yl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 76798099
5-(4-fluorophenyl)-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
CID 74396155
5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(3-methylbutyl)-1,2,4-oxadiazole
CID 25145267
9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine
CID 25142009
4-[4-(2-hydroxyethyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazol-5-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 70223684
5-(4-fluorophenyl)-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 25145407

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline?
The IUPAC name of 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline (CID 74389987) is 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline.
What is the SMILES notation for 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline?
The canonical SMILES for 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline is COc1cc(C=CC2=NOC3(C)c4ccccc4CCN23)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline?
The InChIKey is DDCCTLVAKAMDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-17-15-27(16-25-17)21-10-8-18(14-22(21)29-3)9-11-23-26-30-24(2)20-7-5-4-6-19(20)12-13-28(23)24/h4-11,14-16H,12-13H2,1-3H3.
What are the key properties of 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline?
3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline has a molecular weight of 400.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-10b-methyl-5,6-dihydro-[1,2,4]oxadiazolo[5,4-a]isoquinoline is sourced from PubChem (CID 74389987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).