7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C20H19N8O2+ — CID 159644829

IUPAC7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCc1ccc([N+]2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)nc1
InChIInChI=1S/C20H19N8O2/c1-11-3-4-14(21-5-11)27-6-12-13(7-27)16(12)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19/h3-6,9-10,12-13,16H,7-8H2,1-2H3/q+1/t12-,13+,16+/m1/s1
InChIKeyKMQZCGUAYBNILE-WWGRRREGSA-N
MW403.43 g/mol
LogP1.02
Rot. Bonds4

About 7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 159644829) has the molecular formula C20H19N8O2+ and a molecular weight of 403.43 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID159644829
Molecular FormulaC20H19N8O2+
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCc1ccc([N+]2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)nc1
InChIInChI=1S/C20H19N8O2/c1-11-3-4-14(21-5-11)27-6-12-13(7-27)16(12)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19/h3-6,9-10,12-13,16H,7-8H2,1-2H3/q+1/t12-,13+,16+/m1/s1
InChIKeyKMQZCGUAYBNILE-WWGRRREGSA-N
XLogP1.02
TPSA107.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 159644829) is 7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cc1ccc([N+]2=C[C@@H]3[C@H](C2)[C@H]3c2noc(Cn3cnc4ncn(C)c4c3=O)n2)nc1.
What is the InChIKey of 7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is KMQZCGUAYBNILE-WWGRRREGSA-N. The full InChI is InChI=1S/C20H19N8O2/c1-11-3-4-14(21-5-11)27-6-12-13(7-27)16(12)18-24-15(30-25-18)8-28-10-23-19-17(20(28)29)26(2)9-22-19/h3-6,9-10,12-13,16H,7-8H2,1-2H3/q+1/t12-,13+,16+/m1/s1.
What are the key properties of 7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[(1R,5S,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 403.43 g/mol, XLogP of 1.02, 4 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,6R)-3-(5-methyl-2-pyridinyl)-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 159644829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).