ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

C22H25N3O6 — CID 4658038

IUPACethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2coc(CN3C(=O)COc4ccc(C)cc43)n2)CC1
InChIInChI=1S/C22H25N3O6/c1-3-29-22(28)15-6-8-24(9-7-15)21(27)16-12-31-19(23-16)11-25-17-10-14(2)4-5-18(17)30-13-20(25)26/h4-5,10,12,15H,3,6-9,11,13H2,1-2H3
InChIKeyNLFGUMQTTBNWAJ-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.32
Rot. Bonds5

About ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 4658038) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
PubChem CID4658038
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Nameethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2coc(CN3C(=O)COc4ccc(C)cc43)n2)CC1
InChIInChI=1S/C22H25N3O6/c1-3-29-22(28)15-6-8-24(9-7-15)21(27)16-12-31-19(23-16)11-25-17-10-14(2)4-5-18(17)30-13-20(25)26/h4-5,10,12,15H,3,6-9,11,13H2,1-2H3
InChIKeyNLFGUMQTTBNWAJ-UHFFFAOYSA-N
XLogP2.32
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[4-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 3952365
ethyl 1-[2-(methylaminomethyl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 3863538
ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 4578427
ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 4201140
ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42850765
6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42846572
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 4145467
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 7418764
ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 46001301
4-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-6-methyl-1,4-benzoxazin-3-one
CID 3373754
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4221499
2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-oxazole-4-carboxamide
CID 42788139

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (CID 4658038) is ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2coc(CN3C(=O)COc4ccc(C)cc43)n2)CC1.
What is the InChIKey of ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is NLFGUMQTTBNWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-3-29-22(28)15-6-8-24(9-7-15)21(27)16-12-31-19(23-16)11-25-17-10-14(2)4-5-18(17)30-13-20(25)26/h4-5,10,12,15H,3,6-9,11,13H2,1-2H3.
What are the key properties of ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 4658038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).