3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C34H42N8O3 — CID 137283659

About 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137283659) has the molecular formula C34H42N8O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137283659
• Molecular Formula: C34H42N8O3
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.34
• IUPAC Name: 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C=CC1CCC(Cn2c(N3CCO[C@@H](C=C)[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
• InChI: InChI=1S/C34H42N8O3/c1-4-22-14-16-23(17-15-22)20-42-28-29(35-21(3)24-12-9-13-24)36-31(32-39-34(43)45-40-32)37-30(28)38-33(42)41-18-19-44-26(5-2)27(41)25-10-7-6-8-11-25/h4-8,10-11,21-24,26-27H,1-2,9,12-20H2,3H3,(H,35,36,37)(H,39,40,43)/t21-,22?,23?,26+,27-/m1/s1
• InChIKey: JGDNBOAJJZBURO-SHSHRSILSA-N
• XLogP: 5.89
• TPSA: 126.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137283659) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is C=CC1CCC(Cn2c(N3CCO[C@@H](C=C)[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1.

What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is JGDNBOAJJZBURO-SHSHRSILSA-N. The full InChI is InChI=1S/C34H42N8O3/c1-4-22-14-16-23(17-15-22)20-42-28-29(35-21(3)24-12-9-13-24)36-31(32-39-34(43)45-40-32)37-30(28)38-33(42)41-18-19-44-26(5-2)27(41)25-10-7-6-8-11-25/h4-8,10-11,21-24,26-27H,1-2,9,12-20H2,3H3,(H,35,36,37)(H,39,40,43)/t21-,22?,23?,26+,27-/m1/s1.

What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?

3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 610.76 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137283659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).