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

C21H21N7O3 — CID 142422199

IUPAC1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCOc1ccc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)cc1
InChIInChI=1S/C21H21N7O3/c1-26-10-22-20-18(26)21(29)28(11-23-20)9-16-24-19(25-31-16)17-14-7-27(8-15(14)17)12-3-5-13(30-2)6-4-12/h3-6,10-11,14-15,17H,7-9H2,1-2H3/t14-,15+,17?
InChIKeyFNUDQAYJJRTSII-FKEKPDDDSA-N
MW419.45 g/mol
LogP1.42
Rot. Bonds5

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

1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422199) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142422199
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCOc1ccc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)cc1
InChIInChI=1S/C21H21N7O3/c1-26-10-22-20-18(26)21(29)28(11-23-20)9-16-24-19(25-31-16)17-14-7-27(8-15(14)17)12-3-5-13(30-2)6-4-12/h3-6,10-11,14-15,17H,7-9H2,1-2H3/t14-,15+,17?
InChIKeyFNUDQAYJJRTSII-FKEKPDDDSA-N
XLogP1.42
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422199) is 1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is COc1ccc(N2C[C@@H]3C(c4noc(Cn5cnc6ncn(C)c6c5=O)n4)[C@@H]3C2)cc1.
What is the InChIKey of 1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is FNUDQAYJJRTSII-FKEKPDDDSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-26-10-22-20-18(26)21(29)28(11-23-20)9-16-24-19(25-31-16)17-14-7-27(8-15(14)17)12-3-5-13(30-2)6-4-12/h3-6,10-11,14-15,17H,7-9H2,1-2H3/t14-,15+,17?.
What are the key properties of 1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 419.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1S,5R)-3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142422199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).