3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C29H42N8O3 — CID 136954941

About 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136954941) has the molecular formula C29H42N8O3 and a molecular weight of 550.71 g/mol. Its IUPAC name is 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136954941
• Molecular Formula: C29H42N8O3
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.34
• IUPAC Name: 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1CCC(Cn2c(N3CCO[C@@H]4CCCC[C@@H]43)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C29H42N8O3/c1-17-10-12-19(13-11-17)16-37-23-24(30-18(2)20-6-5-7-20)31-26(27-34-29(38)40-35-27)32-25(23)33-28(37)36-14-15-39-22-9-4-3-8-21(22)36/h17-22H,3-16H2,1-2H3,(H,30,31,32)(H,34,35,38)/t17?,18-,19?,21+,22-/m1/s1
• InChIKey: VUJCELGYCZVQEI-RNBOYJGQSA-N
• XLogP: 4.74
• TPSA: 126.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 136954941) is 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCO[C@@H]4CCCC[C@@H]43)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1.

What is the InChIKey of 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is VUJCELGYCZVQEI-RNBOYJGQSA-N. The full InChI is InChI=1S/C29H42N8O3/c1-17-10-12-19(13-11-17)16-37-23-24(30-18(2)20-6-5-7-20)31-26(27-34-29(38)40-35-27)32-25(23)33-28(37)36-14-15-39-22-9-4-3-8-21(22)36/h17-22H,3-16H2,1-2H3,(H,30,31,32)(H,34,35,38)/t17?,18-,19?,21+,22-/m1/s1.

What are the key properties of 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 550.71 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136954941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).