ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

C32H42FN3O6 — CID 118898095

About ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate

ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (PubChem CID 118898095) has the molecular formula C32H42FN3O6 and a molecular weight of 583.70 g/mol. Its IUPAC name is ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• PubChem CID: 118898095
• Molecular Formula: C32H42FN3O6
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.31
• IUPAC Name: ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1(C)CCN(C2=NOC3(C2)CN(Cc2ccc(-c4ccc(F)cc4OCCOC)c(OCC)c2)C3)CC1
• InChI: InChI=1S/C32H42FN3O6/c1-5-39-27-17-23(7-9-25(27)26-10-8-24(33)18-28(26)41-16-15-38-4)20-35-21-32(22-35)19-29(34-42-32)36-13-11-31(3,12-14-36)30(37)40-6-2/h7-10,17-18H,5-6,11-16,19-22H2,1-4H3
• InChIKey: QPPJBQQESABLIX-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 82.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate (CID 118898095) is ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is CCOC(=O)C1(C)CCN(C2=NOC3(C2)CN(Cc2ccc(-c4ccc(F)cc4OCCOC)c(OCC)c2)C3)CC1.

What is the InChIKey of ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

The InChIKey is QPPJBQQESABLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN3O6/c1-5-39-27-17-23(7-9-25(27)26-10-8-24(33)18-28(26)41-16-15-38-4)20-35-21-32(22-35)19-29(34-42-32)36-13-11-31(3,12-14-36)30(37)40-6-2/h7-10,17-18H,5-6,11-16,19-22H2,1-4H3.

What are the key properties of ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate?

ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate has a molecular weight of 583.70 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[3-ethoxy-4-[4-fluoro-2-(2-methoxyethoxy)phenyl]phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118898095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).