ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate

C30H32N4O5 — CID 22435196

About ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 22435196) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 22435196
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccc5ccccc5c4)cc3)C(=O)O2)CC1
• InChI: InChI=1S/C30H32N4O5/c1-2-38-29(36)22-13-15-33(16-14-22)18-26-19-34(30(37)39-26)25-11-9-21(10-12-25)27(31)32-28(35)24-8-7-20-5-3-4-6-23(20)17-24/h3-12,17,22,26H,2,13-16,18-19H2,1H3,(H2,31,32,35)
• InChIKey: ZHJOSYWNXXCZHC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 114.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate (CID 22435196) is ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccc5ccccc5c4)cc3)C(=O)O2)CC1.

What is the InChIKey of ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?

The InChIKey is ZHJOSYWNXXCZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-2-38-29(36)22-13-15-33(16-14-22)18-26-19-34(30(37)39-26)25-11-9-21(10-12-25)27(31)32-28(35)24-8-7-20-5-3-4-6-23(20)17-24/h3-12,17,22,26H,2,13-16,18-19H2,1H3,(H2,31,32,35).

What are the key properties of ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?

ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 22435196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).