1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

C34H47N3O4 — CID 133070747

About 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one

1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (PubChem CID 133070747) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
• PubChem CID: 133070747
• Molecular Formula: C34H47N3O4
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.36
• IUPAC Name: 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
• SMILES: CC1CCN(CCOc2cccc(C(=O)N3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)c2)CC1
• InChI: InChI=1S/C34H47N3O4/c1-27-13-19-36(20-14-27)23-25-40-30-11-7-10-29(26-30)32(38)37-21-16-34(17-22-37)15-6-2-3-8-28-9-4-5-12-31(28)41-24-18-35-33(34)39/h4-5,7,9-12,26-27H,2-3,6,8,13-25H2,1H3,(H,35,39)
• InChIKey: LIGPXJISJQXWJV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The IUPAC name of 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one (CID 133070747) is 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The canonical SMILES for 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is CC1CCN(CCOc2cccc(C(=O)N3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)c2)CC1.

What is the InChIKey of 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

The InChIKey is LIGPXJISJQXWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-27-13-19-36(20-14-27)23-25-40-30-11-7-10-29(26-30)32(38)37-21-16-34(17-22-37)15-6-2-3-8-28-9-4-5-12-31(28)41-24-18-35-33(34)39/h4-5,7,9-12,26-27H,2-3,6,8,13-25H2,1H3,(H,35,39).

What are the key properties of 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one?

1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one has a molecular weight of 561.77 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-[2-(4-methylpiperidin-1-yl)ethoxy]benzoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133070747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).