1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C22H20N6O3 — CID 142422484

IUPAC1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCOc1ccc(C2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)cc1
InChIInChI=1S/C22H20N6O3/c1-27-10-23-21-19(27)22(29)28(11-24-21)9-17-25-20(26-31-17)18-15-7-13(8-16(15)18)12-3-5-14(30-2)6-4-12/h3-7,10-11,15-16,18H,8-9H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyJKNJVPGBUGINLQ-RYRKJORJSA-N
MW416.44 g/mol
LogP2.39
Rot. Bonds5

About 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422484) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142422484
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCOc1ccc(C2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)cc1
InChIInChI=1S/C22H20N6O3/c1-27-10-23-21-19(27)22(29)28(11-24-21)9-17-25-20(26-31-17)18-15-7-13(8-16(15)18)12-3-5-14(30-2)6-4-12/h3-7,10-11,15-16,18H,8-9H2,1-2H3/t15-,16+,18+/m1/s1
InChIKeyJKNJVPGBUGINLQ-RYRKJORJSA-N
XLogP2.39
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422484) is 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is COc1ccc(C2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)cc1.
What is the InChIKey of 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is JKNJVPGBUGINLQ-RYRKJORJSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-27-10-23-21-19(27)22(29)28(11-24-21)9-17-25-20(26-31-17)18-15-7-13(8-16(15)18)12-3-5-14(30-2)6-4-12/h3-7,10-11,15-16,18H,8-9H2,1-2H3/t15-,16+,18+/m1/s1.
What are the key properties of 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 416.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1S,5S,6R)-3-(4-methoxyphenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142422484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).