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

C19H15ClN6O2 — CID 166625324

IUPAC1-[[3-[(1R,1aS,6aR)-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4[C@@H]5Cc6c(Cl)cccc6[C@@H]54)no3)c(=O)c21
InChIInChI=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/t11-,14+,15-/m1/s1
InChIKeyZLQWHYXILIRZJA-BYCMXARLSA-N
MW394.82 g/mol
LogP2.27
Rot. Bonds3

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

1-[[3-[(1R,1aS,6aR)-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 166625324) has the molecular formula C19H15ClN6O2 and a molecular weight of 394.82 g/mol. Its IUPAC name is 1-[[3-[(1R,1aS,6aR)-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 Name1-[[3-[(1R,1aS,6aR)-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID166625324
Molecular FormulaC19H15ClN6O2
Molecular Weight394.82 g/mol
Exact Mass394.09
IUPAC Name1-[[3-[(1R,1aS,6aR)-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4[C@@H]5Cc6c(Cl)cccc6[C@@H]54)no3)c(=O)c21
InChIInChI=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/t11-,14+,15-/m1/s1
InChIKeyZLQWHYXILIRZJA-BYCMXARLSA-N
XLogP2.27
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[(1R,1aS,6aR)-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1R,1aS,6aR)-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-[(1R,1aS,6aR)-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 166625324) is 1-[[3-[(1R,1aS,6aR)-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-[(1R,1aS,6aR)-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-[(1R,1aS,6aR)-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([C@@H]4[C@@H]5Cc6c(Cl)cccc6[C@@H]54)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1R,1aS,6aR)-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-BYCMXARLSA-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/t11-,14+,15-/m1/s1.
What are the key properties of 1-[[3-[(1R,1aS,6aR)-5-chloro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1R,1aS,6aR)-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-[(1R,1aS,6aR)-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 166625324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).