8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

C30H37ClN6O3 — CID 118558664

About 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (PubChem CID 118558664) has the molecular formula C30H37ClN6O3 and a molecular weight of 565.12 g/mol. Its IUPAC name is 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
• PubChem CID: 118558664
• Molecular Formula: C30H37ClN6O3
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.26
• IUPAC Name: 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
• SMILES: COCCOc1cc(Cl)cc(-c2nc(C#N)nc3nc(N4CCO[C@@H]5CCC[C@H]54)n(CC4CCC(C)CC4)c23)c1
• InChI: InChI=1S/C30H37ClN6O3/c1-19-6-8-20(9-7-19)18-37-28-27(21-14-22(31)16-23(15-21)39-13-12-38-2)33-26(17-32)34-29(28)35-30(37)36-10-11-40-25-5-3-4-24(25)36/h14-16,19-20,24-25H,3-13,18H2,1-2H3/t19?,20?,24-,25-/m1/s1
• InChIKey: WYNOXERQJQNODT-LTBUFCQKSA-N
• XLogP: 5.63
• TPSA: 98.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.12
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?

The IUPAC name of 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (CID 118558664) is 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.

What is the SMILES notation for 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?

The canonical SMILES for 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is COCCOc1cc(Cl)cc(-c2nc(C#N)nc3nc(N4CCO[C@@H]5CCC[C@H]54)n(CC4CCC(C)CC4)c23)c1.

What is the InChIKey of 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?

The InChIKey is WYNOXERQJQNODT-LTBUFCQKSA-N. The full InChI is InChI=1S/C30H37ClN6O3/c1-19-6-8-20(9-7-19)18-37-28-27(21-14-22(31)16-23(15-21)39-13-12-38-2)33-26(17-32)34-29(28)35-30(37)36-10-11-40-25-5-3-4-24(25)36/h14-16,19-20,24-25H,3-13,18H2,1-2H3/t19?,20?,24-,25-/m1/s1.

What are the key properties of 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?

8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile has a molecular weight of 565.12 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-[3-chloro-5-(2-methoxyethoxy)phenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).