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

C33H37N7O3 — CID 136632445

IUPAC3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCc1cccc(-c2nc(-c3noc(=O)[nH]3)nc3nc(N4CCOC[C@H]4c4ccccc4)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C33H37N7O3/c1-3-22-8-7-11-25(18-22)27-28-29(35-30(34-27)31-37-33(41)43-38-31)36-32(40(28)19-23-14-12-21(2)13-15-23)39-16-17-42-20-26(39)24-9-5-4-6-10-24/h4-11,18,21,23,26H,3,12-17,19-20H2,1-2H3,(H,37,38,41)/t21?,23?,26-/m0/s1
InChIKeyYTBDKPDBOGDSCG-KXUMESBHSA-N
MW579.71 g/mol
LogP5.80
Rot. Bonds7

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

3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136632445) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is 3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136632445
Molecular FormulaC33H37N7O3
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC Name3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCc1cccc(-c2nc(-c3noc(=O)[nH]3)nc3nc(N4CCOC[C@H]4c4ccccc4)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C33H37N7O3/c1-3-22-8-7-11-25(18-22)27-28-29(35-30(34-27)31-37-33(41)43-38-31)36-32(40(28)19-23-14-12-21(2)13-15-23)39-16-17-42-20-26(39)24-9-5-4-6-10-24/h4-11,18,21,23,26H,3,12-17,19-20H2,1-2H3,(H,37,38,41)/t21?,23?,26-/m0/s1
InChIKeyYTBDKPDBOGDSCG-KXUMESBHSA-N
XLogP5.80
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-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-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 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) is 3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CCc1cccc(-c2nc(-c3noc(=O)[nH]3)nc3nc(N4CCOC[C@H]4c4ccccc4)n(CC4CCC(C)CC4)c23)c1.
What is the InChIKey of 3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is YTBDKPDBOGDSCG-KXUMESBHSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-3-22-8-7-11-25(18-22)27-28-29(35-30(34-27)31-37-33(41)43-38-31)36-32(40(28)19-23-14-12-21(2)13-15-23)39-16-17-42-20-26(39)24-9-5-4-6-10-24/h4-11,18,21,23,26H,3,12-17,19-20H2,1-2H3,(H,37,38,41)/t21?,23?,26-/m0/s1.
What are the key properties of 3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 579.71 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-ethylphenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136632445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).