3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C29H33ClN6O4 — CID 137061949

IUPAC3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCC1CCC(Cn2c(C(=O)C3CCOCC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C29H33ClN6O4/c1-2-4-17-7-9-18(10-8-17)16-36-23-22(20-5-3-6-21(30)15-20)31-26(27-34-29(38)40-35-27)32-25(23)33-28(36)24(37)19-11-13-39-14-12-19/h3,5-6,15,17-19H,2,4,7-14,16H2,1H3,(H,34,35,38)
InChIKeyPXTHUWOQSWBATN-UHFFFAOYSA-N
MW565.07 g/mol
LogP5.71
Rot. Bonds8

About 3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137061949) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is 3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137061949
Molecular FormulaC29H33ClN6O4
Molecular Weight565.07 g/mol
Exact Mass564.23
IUPAC Name3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCC1CCC(Cn2c(C(=O)C3CCOCC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C29H33ClN6O4/c1-2-4-17-7-9-18(10-8-17)16-36-23-22(20-5-3-6-21(30)15-20)31-26(27-34-29(38)40-35-27)32-25(23)33-28(36)24(37)19-11-13-39-14-12-19/h3,5-6,15,17-19H,2,4,7-14,16H2,1H3,(H,34,35,38)
InChIKeyPXTHUWOQSWBATN-UHFFFAOYSA-N
XLogP5.71
TPSA128.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 90319574
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-[(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
6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile
CID 118558581
3-[6-(3-chlorophenyl)-7-[[(1R,4R)-3,3-difluoro-4-methylcyclohexyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136511010
3-[6-(3-chlorophenyl)-7-[(3,3-difluoro-4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136511011
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
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-[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
2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile
CID 136632453
3-[6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[3-(2-fluorophenyl)morpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137100657
3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819676

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137061949) is 3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CCCC1CCC(Cn2c(C(=O)C3CCOCC3)nc3nc(-c4noc(=O)[nH]4)nc(-c4cccc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is PXTHUWOQSWBATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O4/c1-2-4-17-7-9-18(10-8-17)16-36-23-22(20-5-3-6-21(30)15-20)31-26(27-34-29(38)40-35-27)32-25(23)33-28(36)24(37)19-11-13-39-14-12-19/h3,5-6,15,17-19H,2,4,7-14,16H2,1H3,(H,34,35,38).
What are the key properties of 3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 565.07 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-chlorophenyl)-8-(oxane-4-carbonyl)-7-[(4-propylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137061949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).