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

C23H20N8O2 — CID 142422168

IUPAC1-[[3-[(1S,5R)-3-isoquinolin-7-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(c6ccc7ccncc7c6)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)19-16-8-30(9-17(16)19)15-3-2-13-4-5-24-7-14(13)6-15/h2-7,11-12,16-17,19H,8-10H2,1H3/t16-,17+,19?
InChIKeyDQMKDVUGJCOEFB-JJTKIYQPSA-N
MW440.47 g/mol
LogP1.96
Rot. Bonds4

About 1-[[3-[(1S,5R)-3-isoquinolin-7-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-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422168) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[[3-[(1S,5R)-3-isoquinolin-7-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-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142422168
Molecular FormulaC23H20N8O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name1-[[3-[(1S,5R)-3-isoquinolin-7-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(c6ccc7ccncc7c6)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)19-16-8-30(9-17(16)19)15-3-2-13-4-5-24-7-14(13)6-15/h2-7,11-12,16-17,19H,8-10H2,1H3/t16-,17+,19?
InChIKeyDQMKDVUGJCOEFB-JJTKIYQPSA-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-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10711004, Example 212
CID 142422865
US10711004, Example 79
CID 142421783
US10711004, Example 145
CID 142421932
US10711004, Example 144
CID 142422284
US10711004, Example 54
CID 142422578
US10711004, Example 31
CID 142422714
US10711004, Example 111
CID 142422753
US10711004, Example 132
CID 142422939
US10711004, Example 30
CID 142423075
US10711004, Example 247
CID 152322963
US10711004, Example 175
CID 153307020
US10711004, Example 110
CID 153307048

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(1S,5R)-3-isoquinolin-7-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-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422168) is 1-[[3-[(1S,5R)-3-isoquinolin-7-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-7-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-7-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(c6ccc7ccncc7c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(1S,5R)-3-isoquinolin-7-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is DQMKDVUGJCOEFB-JJTKIYQPSA-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)19-16-8-30(9-17(16)19)15-3-2-13-4-5-24-7-14(13)6-15/h2-7,11-12,16-17,19H,8-10H2,1H3/t16-,17+,19?.
What are the key properties of 1-[[3-[(1S,5R)-3-isoquinolin-7-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-7-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-7-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 142422168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).