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

C34H46N8O3 — CID 134819390

IUPAC3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(N4CCCCC4C4CCC4)c32)CC1
InChIInChI=1S/C34H46N8O3/c1-22-13-15-23(16-14-22)20-42-28-29(37-33(42)41-18-19-44-21-27(41)25-8-3-2-4-9-25)35-30(31-38-34(43)45-39-31)36-32(28)40-17-6-5-12-26(40)24-10-7-11-24/h2-4,8-9,22-24,26-27,31,39H,5-7,10-21H2,1H3,(H,38,43)/t22?,23?,26?,27-,31?/m0/s1
InChIKeyCDSGWIORUPQYNG-DKPJLDKZSA-N
MW614.80 g/mol
LogP5.63
Rot. Bonds7

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

3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819390) has the molecular formula C34H46N8O3 and a molecular weight of 614.80 g/mol. Its IUPAC name is 3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819390
Molecular FormulaC34H46N8O3
Molecular Weight614.80 g/mol
Exact Mass614.37
IUPAC Name3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(N4CCCCC4C4CCC4)c32)CC1
InChIInChI=1S/C34H46N8O3/c1-22-13-15-23(16-14-22)20-42-28-29(37-33(42)41-18-19-44-21-27(41)25-8-3-2-4-9-25)35-30(31-38-34(43)45-39-31)36-32(28)40-17-6-5-12-26(40)24-10-7-11-24/h2-4,8-9,22-24,26-27,31,39H,5-7,10-21H2,1H3,(H,38,43)/t22?,23?,26?,27-,31?/m0/s1
InChIKeyCDSGWIORUPQYNG-DKPJLDKZSA-N
XLogP5.63
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.80
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819390) is 3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(C4NOC(=O)N4)nc(N4CCCCC4C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is CDSGWIORUPQYNG-DKPJLDKZSA-N. The full InChI is InChI=1S/C34H46N8O3/c1-22-13-15-23(16-14-22)20-42-28-29(37-33(42)41-18-19-44-21-27(41)25-8-3-2-4-9-25)35-30(31-38-34(43)45-39-31)36-32(28)40-17-6-5-12-26(40)24-10-7-11-24/h2-4,8-9,22-24,26-27,31,39H,5-7,10-21H2,1H3,(H,38,43)/t22?,23?,26?,27-,31?/m0/s1.
What are the key properties of 3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 614.80 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-cyclobutylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).