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

C26H23N7O2 — CID 153061707

IUPAC7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(-c7ccccc7)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C26H23N7O2/c1-31-14-27-25-23(31)26(34)33(15-28-25)13-21-29-24(30-35-21)22-19-11-32(12-20(19)22)18-9-5-8-17(10-18)16-6-3-2-4-7-16/h2-10,14-15,19-20,22H,11-13H2,1H3/t19-,20+,22?
InChIKeyVJONDNDXWADLLZ-RLAPIPATSA-N
MW465.52 g/mol
LogP3.08
Rot. Bonds5

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

7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 153061707) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID153061707
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(-c7ccccc7)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C26H23N7O2/c1-31-14-27-25-23(31)26(34)33(15-28-25)13-21-29-24(30-35-21)22-19-11-32(12-20(19)22)18-9-5-8-17(10-18)16-6-3-2-4-7-16/h2-10,14-15,19-20,22H,11-13H2,1H3/t19-,20+,22?
InChIKeyVJONDNDXWADLLZ-RLAPIPATSA-N
XLogP3.08
TPSA94.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one with MolForge

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Related Compounds

3-[(1S,5R)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
CID 142421636
7-methyl-1-[[3-[(1S,5R)-3-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 142421718
7-methyl-1-[[3-[(1S,5R)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 153307091
7-methyl-1-[[3-[3-(2-methyl-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 158759257
2-deuterio-7-methyl-1-[[3-[3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 157266960
1-[[3-[(1R,5S)-3-(2-fluoro-4-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 153307020
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
1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 154984883
7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
CID 142422763
1-[[3-[3-(1-benzothiophen-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 159002019
1-[[3-[(5S)-3-(6-chloro-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 142422794
4-[6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]benzonitrile
CID 142422439

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 153061707) is 7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(-c7ccccc7)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is VJONDNDXWADLLZ-RLAPIPATSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-31-14-27-25-23(31)26(34)33(15-28-25)13-21-29-24(30-35-21)22-19-11-32(12-20(19)22)18-9-5-8-17(10-18)16-6-3-2-4-7-16/h2-10,14-15,19-20,22H,11-13H2,1H3/t19-,20+,22?.
What are the key properties of 7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 465.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[(1R,5S)-3-(3-phenylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 153061707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).