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

C23H20N8O2 — CID 142422641

IUPAC1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cc7ccccc7cn6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C23H20N8O2/c1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)17-6-13-4-2-3-5-14(13)7-24-17/h2-7,11-12,15-16,19H,8-10H2,1H3/t15-,16+,19?
InChIKeyCGKGVIMZSQQQKI-MCPYQZEQSA-N
MW440.47 g/mol
LogP1.96
Rot. Bonds4

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

1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422641) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142422641
Molecular FormulaC23H20N8O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cc7ccccc7cn6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C23H20N8O2/c1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)17-6-13-4-2-3-5-14(13)7-24-17/h2-7,11-12,15-16,19H,8-10H2,1H3/t15-,16+,19?
InChIKeyCGKGVIMZSQQQKI-MCPYQZEQSA-N
XLogP1.96
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-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-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422641) is 1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cc7ccccc7cn6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is CGKGVIMZSQQQKI-MCPYQZEQSA-N. The full InChI is InChI=1S/C23H20N8O2/c1-29-11-25-22-20(29)23(32)31(12-26-22)10-18-27-21(28-33-18)19-15-8-30(9-16(15)19)17-6-13-4-2-3-5-14(13)7-24-17/h2-7,11-12,15-16,19H,8-10H2,1H3/t15-,16+,19?.
What are the key properties of 1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 440.47 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(1S,5R)-3-isoquinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142422641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).