7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C21H21N7O2 — CID 142421671

IUPAC7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@@H]5C[C@H]4CN(c4ccccc4)C5)no3)c(=O)c21
InChIInChI=1S/C21H21N7O2/c1-26-11-22-20-18(26)21(29)28(12-23-20)10-16-24-19(25-30-16)17-13-7-14(17)9-27(8-13)15-5-3-2-4-6-15/h2-6,11-14,17H,7-10H2,1H3/t13-,14+,17?
InChIKeySGCZWBXKGMRYGM-VMZNBEPHSA-N
MW403.45 g/mol
LogP1.80
Rot. Bonds4

About 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 142421671) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID142421671
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@@H]5C[C@H]4CN(c4ccccc4)C5)no3)c(=O)c21
InChIInChI=1S/C21H21N7O2/c1-26-11-22-20-18(26)21(29)28(12-23-20)10-16-24-19(25-30-16)17-13-7-14(17)9-27(8-13)15-5-3-2-4-6-15/h2-6,11-14,17H,7-10H2,1H3/t13-,14+,17?
InChIKeySGCZWBXKGMRYGM-VMZNBEPHSA-N
XLogP1.80
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 142421671) is 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc(C4[C@@H]5C[C@H]4CN(c4ccccc4)C5)no3)c(=O)c21.
What is the InChIKey of 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is SGCZWBXKGMRYGM-VMZNBEPHSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-26-11-22-20-18(26)21(29)28(12-23-20)10-16-24-19(25-30-16)17-13-7-14(17)9-27(8-13)15-5-3-2-4-6-15/h2-6,11-14,17H,7-10H2,1H3/t13-,14+,17?.
What are the key properties of 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 403.45 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.1]heptan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 142421671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).