7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C46H38N16O4 — CID 142422269

About 7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 142422269) has the molecular formula C46H38N16O4 and a molecular weight of 878.92 g/mol. Its IUPAC name is 7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

• Compound Name: 7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
• PubChem CID: 142422269
• Molecular Formula: C46H38N16O4
• Molecular Weight: 878.92 g/mol
• Exact Mass: 878.33
• IUPAC Name: 7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
• SMILES: Cn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7nc(-c8nc9ncn(Cc%10nc(C%11[C@H]%12CN(c%13cnc%14ccccc%14c%13)C[C@@H]%11%12)no%10)c(=O)c9n8C)ccc7c6)C[C@@H]54)no3)c(=O)c21
• InChI: InChI=1S/C46H38N16O4/c1-57-20-48-42-38(57)45(63)61(21-49-42)18-34-52-40(55-65-34)36-27-14-59(15-28(27)36)25-8-10-32-24(11-25)7-9-33(51-32)44-54-43-39(58(44)2)46(64)62(22-50-43)19-35-53-41(56-66-35)37-29-16-60(17-30(29)37)26-12-23-5-3-4-6-31(23)47-13-26/h3-13,20-22,27-30,36-37H,14-19H2,1-2H3/t27-,28?,29-,30+,36?,37?/m0/s1
• InChIKey: AARSTYMQFPKTDW-JTHOOXFTSA-N
• XLogP: 3.90
• TPSA: 215.52 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.92
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-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-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 142422269) is 7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-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-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-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-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7nc(-c8nc9ncn(Cc%10nc(C%11[C@H]%12CN(c%13cnc%14ccccc%14c%13)C[C@@H]%11%12)no%10)c(=O)c9n8C)ccc7c6)C[C@@H]54)no3)c(=O)c21.

What is the InChIKey of 7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?

The InChIKey is AARSTYMQFPKTDW-JTHOOXFTSA-N. The full InChI is InChI=1S/C46H38N16O4/c1-57-20-48-42-38(57)45(63)61(21-49-42)18-34-52-40(55-65-34)36-27-14-59(15-28(27)36)25-8-10-32-24(11-25)7-9-33(51-32)44-54-43-39(58(44)2)46(64)62(22-50-43)19-35-53-41(56-66-35)37-29-16-60(17-30(29)37)26-12-23-5-3-4-6-31(23)47-13-26/h3-13,20-22,27-30,36-37H,14-19H2,1-2H3/t27-,28?,29-,30+,36?,37?/m0/s1.

What are the key properties of 7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?

7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 878.92 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-8-[6-[(5S)-6-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]quinolin-2-yl]-1-[[3-[(1R,5S)-3-quinolin-3-yl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 142422269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).