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

C25H28N2O5 — CID 4201140

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

ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate (PubChem CID 4201140) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
• PubChem CID: 4201140
• Molecular Formula: C25H28N2O5
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.20
• IUPAC Name: ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)c2ccc(CN3C(=O)COc4ccc(C)cc43)cc2)C1
• InChI: InChI=1S/C25H28N2O5/c1-3-31-25(30)20-5-4-12-26(15-20)24(29)19-9-7-18(8-10-19)14-27-21-13-17(2)6-11-22(21)32-16-23(27)28/h6-11,13,20H,3-5,12,14-16H2,1-2H3
• InChIKey: JAHWUNJPYPWIIE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate (CID 4201140) is ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CN3C(=O)COc4ccc(C)cc43)cc2)C1.

What is the InChIKey of ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate?

The InChIKey is JAHWUNJPYPWIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-3-31-25(30)20-5-4-12-26(15-20)24(29)19-9-7-18(8-10-19)14-27-21-13-17(2)6-11-22(21)32-16-23(27)28/h6-11,13,20H,3-5,12,14-16H2,1-2H3.

What are the key properties of ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate?

ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 4201140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).