3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C30H37N7O4 — CID 136632400

IUPAC3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(C4CCOCC4)c32)CC1
InChIInChI=1S/C30H37N7O4/c1-19-7-9-20(10-8-19)17-37-25-24(22-11-14-39-15-12-22)31-27(28-34-30(38)41-35-28)32-26(25)33-29(37)36-13-16-40-18-23(36)21-5-3-2-4-6-21/h2-6,19-20,22-23H,7-18H2,1H3,(H,34,35,38)/t19?,20?,23-/m0/s1
InChIKeyMTLKVCYWWSMBQE-XPJNUEMQSA-N
MW559.67 g/mol
LogP4.47
Rot. Bonds6

About 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136632400) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136632400
Molecular FormulaC30H37N7O4
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC Name3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(C4CCOCC4)c32)CC1
InChIInChI=1S/C30H37N7O4/c1-19-7-9-20(10-8-19)17-37-25-24(22-11-14-39-15-12-22)31-27(28-34-30(38)41-35-28)32-26(25)33-29(37)36-13-16-40-18-23(36)21-5-3-2-4-6-21/h2-6,19-20,22-23H,7-18H2,1H3,(H,34,35,38)/t19?,20?,23-/m0/s1
InChIKeyMTLKVCYWWSMBQE-XPJNUEMQSA-N
XLogP4.47
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 136632400) is 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(-c4noc(=O)[nH]4)nc(C4CCOCC4)c32)CC1.
What is the InChIKey of 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is MTLKVCYWWSMBQE-XPJNUEMQSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-19-7-9-20(10-8-19)17-37-25-24(22-11-14-39-15-12-22)31-27(28-34-30(38)41-35-28)32-26(25)33-29(37)36-13-16-40-18-23(36)21-5-3-2-4-6-21/h2-6,19-20,22-23H,7-18H2,1H3,(H,34,35,38)/t19?,20?,23-/m0/s1.
What are the key properties of 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 559.67 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-methylcyclohexyl)methyl]-6-(oxan-4-yl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136632400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).