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

C34H37N9O4 — CID 134819523

IUPAC3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1nc(-c2cccc(-c3nc(C4NOC(=O)N4)nc4nc(N5CCOC[C@H]5c5ccccc5)n(CC5CCC(C)CC5)c34)c2)no1
InChIInChI=1S/C34H37N9O4/c1-20-11-13-22(14-12-20)18-43-28-27(24-9-6-10-25(17-24)29-35-21(2)46-40-29)36-31(32-39-34(44)47-41-32)37-30(28)38-33(43)42-15-16-45-19-26(42)23-7-4-3-5-8-23/h3-10,17,20,22,26,32,41H,11-16,18-19H2,1-2H3,(H,39,44)/t20?,22?,26-,32?/m0/s1
InChIKeyMEFQHQGTALWILU-KFNXVYBXSA-N
MW635.73 g/mol
LogP5.50
Rot. Bonds7

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

3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819523) has the molecular formula C34H37N9O4 and a molecular weight of 635.73 g/mol. Its IUPAC name is 3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819523
Molecular FormulaC34H37N9O4
Molecular Weight635.73 g/mol
Exact Mass635.30
IUPAC Name3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCc1nc(-c2cccc(-c3nc(C4NOC(=O)N4)nc4nc(N5CCOC[C@H]5c5ccccc5)n(CC5CCC(C)CC5)c34)c2)no1
InChIInChI=1S/C34H37N9O4/c1-20-11-13-22(14-12-20)18-43-28-27(24-9-6-10-25(17-24)29-35-21(2)46-40-29)36-31(32-39-34(44)47-41-32)37-30(28)38-33(43)42-15-16-45-19-26(42)23-7-4-3-5-8-23/h3-10,17,20,22,26,32,41H,11-16,18-19H2,1-2H3,(H,39,44)/t20?,22?,26-,32?/m0/s1
InChIKeyMEFQHQGTALWILU-KFNXVYBXSA-N
XLogP5.50
TPSA145.35 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-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-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819523) is 3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is Cc1nc(-c2cccc(-c3nc(C4NOC(=O)N4)nc4nc(N5CCOC[C@H]5c5ccccc5)n(CC5CCC(C)CC5)c34)c2)no1.
What is the InChIKey of 3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is MEFQHQGTALWILU-KFNXVYBXSA-N. The full InChI is InChI=1S/C34H37N9O4/c1-20-11-13-22(14-12-20)18-43-28-27(24-9-6-10-25(17-24)29-35-21(2)46-40-29)36-31(32-39-34(44)47-41-32)37-30(28)38-33(43)42-15-16-45-19-26(42)23-7-4-3-5-8-23/h3-10,17,20,22,26,32,41H,11-16,18-19H2,1-2H3,(H,39,44)/t20?,22?,26-,32?/m0/s1.
What are the key properties of 3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 635.73 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-methylcyclohexyl)methyl]-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).