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

C21H18N6O2 — CID 142422473

IUPAC7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6ccccc6)C[C@@H]54)no3)c(=O)c21
InChIInChI=1S/C21H18N6O2/c1-26-10-22-20-18(26)21(28)27(11-23-20)9-16-24-19(25-29-16)17-14-7-13(8-15(14)17)12-5-3-2-4-6-12/h2-7,10-11,14-15,17H,8-9H2,1H3/t14-,15+,17+/m1/s1
InChIKeyTYJQINOLZPZTBH-VYDXJSESSA-N
MW386.42 g/mol
LogP2.38
Rot. Bonds4

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

7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 142422473) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID142422473
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6ccccc6)C[C@@H]54)no3)c(=O)c21
InChIInChI=1S/C21H18N6O2/c1-26-10-22-20-18(26)21(28)27(11-23-20)9-16-24-19(25-29-16)17-14-7-13(8-15(14)17)12-5-3-2-4-6-12/h2-7,10-11,14-15,17H,8-9H2,1H3/t14-,15+,17+/m1/s1
InChIKeyTYJQINOLZPZTBH-VYDXJSESSA-N
XLogP2.38
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-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,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 142422473) is 7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc([C@H]4[C@@H]5C=C(c6ccccc6)C[C@@H]54)no3)c(=O)c21.
What is the InChIKey of 7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is TYJQINOLZPZTBH-VYDXJSESSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-26-10-22-20-18(26)21(28)27(11-23-20)9-16-24-19(25-29-16)17-14-7-13(8-15(14)17)12-5-3-2-4-6-12/h2-7,10-11,14-15,17H,8-9H2,1H3/t14-,15+,17+/m1/s1.
What are the key properties of 7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 386.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[(1S,5S,6R)-3-phenyl-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 142422473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).