1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C19H15ClN6O2 — CID 142422923

About 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422923) has the molecular formula C19H15ClN6O2 and a molecular weight of 394.82 g/mol. Its IUPAC name is 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

• Compound Name: 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
• PubChem CID: 142422923
• Molecular Formula: C19H15ClN6O2
• Molecular Weight: 394.82 g/mol
• Exact Mass: 394.09
• IUPAC Name: 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
• SMILES: Cn1cnc2ncn(Cc3nc(C4C5Cc6c(Cl)cccc6C54)no3)c(=O)c21
• InChI: InChI=1S/C19H15ClN6O2/c1-25-7-21-18-16(25)19(27)26(8-22-18)6-13-23-17(24-28-13)15-11-5-10-9(14(11)15)3-2-4-12(10)20/h2-4,7-8,11,14-15H,5-6H2,1H3
• InChIKey: ZLQWHYXILIRZJA-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 91.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.82
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The IUPAC name of 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422923) is 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

What is the SMILES notation for 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The canonical SMILES for 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4C5Cc6c(Cl)cccc6C54)no3)c(=O)c21.

What is the InChIKey of 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The InChIKey is ZLQWHYXILIRZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O2/c1-25-7-21-18-16(25)19(27)26(8-22-18)6-13-23-17(24-28-13)15-11-5-10-9(14(11)15)3-2-4-12(10)20/h2-4,7-8,11,14-15H,5-6H2,1H3.

What are the key properties of 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 394.82 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142422923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).