3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C28H32ClN7O3 — CID 136632401

IUPAC3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C28H32ClN7O3/c1-16-8-10-17(11-9-16)15-36-23-22(18-4-2-5-19(29)14-18)30-25(26-33-28(37)39-34-26)31-24(23)32-27(36)35-12-13-38-21-7-3-6-20(21)35/h2,4-5,14,16-17,20-21H,3,6-13,15H2,1H3,(H,33,34,37)/t16?,17?,20-,21-/m1/s1
InChIKeyHOKOGWNCJVPJIB-XRUXWCASSA-N
MW550.06 g/mol
LogP5.07
Rot. Bonds5

About 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136632401) has the molecular formula C28H32ClN7O3 and a molecular weight of 550.06 g/mol. Its IUPAC name is 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136632401
Molecular FormulaC28H32ClN7O3
Molecular Weight550.06 g/mol
Exact Mass549.23
IUPAC Name3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C28H32ClN7O3/c1-16-8-10-17(11-9-16)15-36-23-22(18-4-2-5-19(29)14-18)30-25(26-33-28(37)39-34-26)31-24(23)32-27(36)35-12-13-38-21-7-3-6-20(21)35/h2,4-5,14,16-17,20-21H,3,6-13,15H2,1H3,(H,33,34,37)/t16?,17?,20-,21-/m1/s1
InChIKeyHOKOGWNCJVPJIB-XRUXWCASSA-N
XLogP5.07
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.06
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

3-[8-(2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl)-6-(3-chlorophenyl)-7-[(4-ethylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137161973
3-[8-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137152706
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
3-[2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-chloro-3-pyridinyl)-7-methyl-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 137289806
3-[6-(2,6-dichloro-4-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632506
3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632445
5-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 118558663
3-[8-(2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridin-5-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137017542
3-[4-(3-chlorophenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136930164
3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137061949
3-[6-(3-chloro-2-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(3-phenylmorpholin-4-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137133821
3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819517

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 136632401) is 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCO[C@@H]4CCC[C@H]43)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HOKOGWNCJVPJIB-XRUXWCASSA-N. The full InChI is InChI=1S/C28H32ClN7O3/c1-16-8-10-17(11-9-16)15-36-23-22(18-4-2-5-19(29)14-18)30-25(26-33-28(37)39-34-26)31-24(23)32-27(36)35-12-13-38-21-7-3-6-20(21)35/h2,4-5,14,16-17,20-21H,3,6-13,15H2,1H3,(H,33,34,37)/t16?,17?,20-,21-/m1/s1.
What are the key properties of 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 550.06 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136632401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).