tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate

C26H32N2O5 — CID 58136641

IUPACtert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate
SMILESCOCC(C)C(C(=O)OC(C)(C)C)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
InChIInChI=1S/C26H32N2O5/c1-18(16-31-5)23(25(30)33-26(2,3)4)20-13-11-19(12-14-20)15-28-22(29)17-32-24(27-28)21-9-7-6-8-10-21/h6-14,18,23H,15-17H2,1-5H3
InChIKeyNOQMYZYEIAMTSG-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.11
Rot. Bonds8

About tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate

tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate (PubChem CID 58136641) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate
PubChem CID58136641
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nametert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate
SMILESCOCC(C)C(C(=O)OC(C)(C)C)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
InChIInChI=1S/C26H32N2O5/c1-18(16-31-5)23(25(30)33-26(2,3)4)20-13-11-19(12-14-20)15-28-22(29)17-32-24(27-28)21-9-7-6-8-10-21/h6-14,18,23H,15-17H2,1-5H3
InChIKeyNOQMYZYEIAMTSG-UHFFFAOYSA-N
XLogP4.11
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate with MolForge

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Related Compounds

tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate
CID 58136418
tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
CID 58136484
3-[2-methyl-3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]phenyl]propanoic acid
CID 58136305
2-methyl-2-[3-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]sulfanylbutanoic acid
CID 68746724
trans-methyl (1S,3S)-3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylate
CID 58136430
(E)-3-[4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]pent-2-enoic acid
CID 66933102
[2-methyl-4-[[3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate
CID 66899433
methyl 2-[3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]-2-methylpropanoate
CID 58136314
3-[3-[[4-cyano-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]-2-methylpropanoic acid
CID 68747787
carbonic acid;N-[5-(cyclopropylmethyl)-2-fluorophenyl]-4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanamide
CID 68745685
3-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 76657438
3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoic acid
CID 66933164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate?
The IUPAC name of tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate (CID 58136641) is tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate.
What is the SMILES notation for tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate?
The canonical SMILES for tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate is COCC(C)C(C(=O)OC(C)(C)C)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1.
What is the InChIKey of tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate?
The InChIKey is NOQMYZYEIAMTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-18(16-31-5)23(25(30)33-26(2,3)4)20-13-11-19(12-14-20)15-28-22(29)17-32-24(27-28)21-9-7-6-8-10-21/h6-14,18,23H,15-17H2,1-5H3.
What are the key properties of tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate?
tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate has a molecular weight of 452.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methoxy-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoate is sourced from PubChem (CID 58136641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).