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

C23H22N8O2 — CID 142422350

IUPAC7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1ccc2cc(N3C[C@@H]4C(c5noc(Cn6cnc7ncn(C)c7c6=O)n5)[C@@H]4C3)ccc21
InChIInChI=1S/C23H22N8O2/c1-28-6-5-13-7-14(3-4-17(13)28)30-8-15-16(9-30)19(15)21-26-18(33-27-21)10-31-12-25-22-20(23(31)32)29(2)11-24-22/h3-7,11-12,15-16,19H,8-10H2,1-2H3/t15-,16+,19?
InChIKeySKJSBHKZBFLKPZ-MCPYQZEQSA-N
MW442.48 g/mol
LogP1.90
Rot. Bonds4

About 7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-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-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 142422350) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-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-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID142422350
Molecular FormulaC23H22N8O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1ccc2cc(N3C[C@@H]4C(c5noc(Cn6cnc7ncn(C)c7c6=O)n5)[C@@H]4C3)ccc21
InChIInChI=1S/C23H22N8O2/c1-28-6-5-13-7-14(3-4-17(13)28)30-8-15-16(9-30)19(15)21-26-18(33-27-21)10-31-12-25-22-20(23(31)32)29(2)11-24-22/h3-7,11-12,15-16,19H,8-10H2,1-2H3/t15-,16+,19?
InChIKeySKJSBHKZBFLKPZ-MCPYQZEQSA-N
XLogP1.90
TPSA99.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-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-[(1R,5S)-3-(1-methylindol-5-yl)-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-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 142422350) is 7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-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-(1-methylindol-5-yl)-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-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1ccc2cc(N3C[C@@H]4C(c5noc(Cn6cnc7ncn(C)c7c6=O)n5)[C@@H]4C3)ccc21.
What is the InChIKey of 7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is SKJSBHKZBFLKPZ-MCPYQZEQSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-28-6-5-13-7-14(3-4-17(13)28)30-8-15-16(9-30)19(15)21-26-18(33-27-21)10-31-12-25-22-20(23(31)32)29(2)11-24-22/h3-7,11-12,15-16,19H,8-10H2,1-2H3/t15-,16+,19?.
What are the key properties of 7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-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-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 442.48 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[(1R,5S)-3-(1-methylindol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 142422350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).