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

C23H23N7O2 — CID 154984883

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

1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 154984883) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

• Compound Name: 1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
• PubChem CID: 154984883
• Molecular Formula: C23H23N7O2
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.19
• IUPAC Name: 1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
• SMILES: Cn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7c(c6)CCC7)C[C@@H]54)no3)c(=O)c21
• InChI: InChI=1S/C23H23N7O2/c1-28-11-24-22-20(28)23(31)30(12-25-22)10-18-26-21(27-32-18)19-16-8-29(9-17(16)19)15-6-5-13-3-2-4-14(13)7-15/h5-7,11-12,16-17,19H,2-4,8-10H2,1H3/t16-,17?,19?/m0/s1
• InChIKey: LUTWICAIXWFDLX-MUYFXNHWSA-N
• XLogP: 1.90
• TPSA: 94.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-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-[(5S)-3-(2,3-dihydro-1H-inden-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 154984883) is 1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-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-[(5S)-3-(2,3-dihydro-1H-inden-5-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-[(5S)-3-(2,3-dihydro-1H-inden-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7c(c6)CCC7)C[C@@H]54)no3)c(=O)c21.

What is the InChIKey of 1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

The InChIKey is LUTWICAIXWFDLX-MUYFXNHWSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-28-11-24-22-20(28)23(31)30(12-25-22)10-18-26-21(27-32-18)19-16-8-29(9-17(16)19)15-6-5-13-3-2-4-14(13)7-15/h5-7,11-12,16-17,19H,2-4,8-10H2,1H3/t16-,17?,19?/m0/s1.

What are the key properties of 1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?

1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-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 429.48 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(5S)-3-(2,3-dihydro-1H-inden-5-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 154984883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).