ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate

C26H28N2O6 — CID 4578427

IUPACethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(CN3C(=O)COc4ccc(C(C)=O)cc43)c2)CC1
InChIInChI=1S/C26H28N2O6/c1-3-33-26(32)19-9-11-27(12-10-19)25(31)21-6-4-5-18(13-21)15-28-22-14-20(17(2)29)7-8-23(22)34-16-24(28)30/h4-8,13-14,19H,3,9-12,15-16H2,1-2H3
InChIKeyCKPPWDFLLUGZAR-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.23
Rot. Bonds6

About ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate

ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate (PubChem CID 4578427) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
PubChem CID4578427
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Nameethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(CN3C(=O)COc4ccc(C(C)=O)cc43)c2)CC1
InChIInChI=1S/C26H28N2O6/c1-3-33-26(32)19-9-11-27(12-10-19)25(31)21-6-4-5-18(13-21)15-28-22-14-20(17(2)29)7-8-23(22)34-16-24(28)30/h4-8,13-14,19H,3,9-12,15-16H2,1-2H3
InChIKeyCKPPWDFLLUGZAR-UHFFFAOYSA-N
XLogP3.23
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]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
3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-cyclopropylbenzamide
CID 3663025
ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 4201140
ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 4658038
ethyl 1-[3-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]benzoyl]piperidine-4-carboxylate
CID 93062085
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
ethyl 1-[3-[(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143311863
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
4-[[3-(4-ethylpiperazin-4-ium-1-carbonyl)phenyl]methyl]-1,4-benzoxazin-3-one
CID 7237068
ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 39891416
ethyl 1-[[3-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761105
ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
CID 6457246

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate (CID 4578427) is ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(CN3C(=O)COc4ccc(C(C)=O)cc43)c2)CC1.
What is the InChIKey of ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is CKPPWDFLLUGZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-3-33-26(32)19-9-11-27(12-10-19)25(31)21-6-4-5-18(13-21)15-28-22-14-20(17(2)29)7-8-23(22)34-16-24(28)30/h4-8,13-14,19H,3,9-12,15-16H2,1-2H3.
What are the key properties of ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 4578427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).