ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate

C29H34N2O7 — CID 46035107

IUPACethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCCCc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)N2CCC(C(=O)OCC)CC2)C(=O)CO3)cc1
InChIInChI=1S/C29H34N2O7/c1-3-5-20-6-9-23(10-7-20)37-18-25(32)22-8-11-26-24(16-22)31(28(34)19-38-26)17-27(33)30-14-12-21(13-15-30)29(35)36-4-2/h6-11,16,21H,3-5,12-15,17-19H2,1-2H3
InChIKeyZADKMPAIAYJPKL-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.43
Rot. Bonds10

About ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate (PubChem CID 46035107) has the molecular formula C29H34N2O7 and a molecular weight of 522.60 g/mol. Its IUPAC name is ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate
PubChem CID46035107
Molecular FormulaC29H34N2O7
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Nameethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCCCc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)N2CCC(C(=O)OCC)CC2)C(=O)CO3)cc1
InChIInChI=1S/C29H34N2O7/c1-3-5-20-6-9-23(10-7-20)37-18-25(32)22-8-11-26-24(16-22)31(28(34)19-38-26)17-27(33)30-14-12-21(13-15-30)29(35)36-4-2/h6-11,16,21H,3-5,12-15,17-19H2,1-2H3
InChIKeyZADKMPAIAYJPKL-UHFFFAOYSA-N
XLogP3.43
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
CID 46035592
N-butan-2-yl-2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetamide
CID 42846750
ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
CID 93319660
4-(2-morpholin-4-yl-2-oxoethyl)-6-(2-phenoxyacetyl)-1,4-benzoxazin-3-one
CID 42847189
ethyl 1-[4-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 3952365
ethyl 1-[4-[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate
CID 42846811
N-ethyl-2-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]acetamide
CID 42847180
ethyl 1-[3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 4578427
6-[2-(2-fluoro-5-methylphenoxy)acetyl]-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 42846701
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012835
4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-[2-(2-fluorophenoxy)acetyl]-1,4-benzoxazin-3-one
CID 42847209
ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate
CID 98306496

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate (CID 46035107) is ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate is CCCc1ccc(OCC(=O)c2ccc3c(c2)N(CC(=O)N2CCC(C(=O)OCC)CC2)C(=O)CO3)cc1.
What is the InChIKey of ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is ZADKMPAIAYJPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-3-5-20-6-9-23(10-7-20)37-18-25(32)22-8-11-26-24(16-22)31(28(34)19-38-26)17-27(33)30-14-12-21(13-15-30)29(35)36-4-2/h6-11,16,21H,3-5,12-15,17-19H2,1-2H3.
What are the key properties of ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 46035107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).