5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid

C28H36N4O5 — CID 110072336

About 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid

5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid (PubChem CID 110072336) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid
• PubChem CID: 110072336
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid
• SMILES: O=C(O)CCCC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1
• InChI: InChI=1S/C28H36N4O5/c33-25(9-5-10-26(34)35)31-16-12-28(13-17-31)11-4-3-7-22-6-1-2-8-24(22)37-19-18-32(21-28)27(36)23-20-29-14-15-30-23/h1-2,6,8,14-15,20H,3-5,7,9-13,16-19,21H2,(H,34,35)
• InChIKey: KHALNGDQUCNYIK-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 112.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid?

The IUPAC name of 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid (CID 110072336) is 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid.

What is the SMILES notation for 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid?

The canonical SMILES for 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid is O=C(O)CCCC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1.

What is the InChIKey of 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid?

The InChIKey is KHALNGDQUCNYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c33-25(9-5-10-26(34)35)31-16-12-28(13-17-31)11-4-3-7-22-6-1-2-8-24(22)37-19-18-32(21-28)27(36)23-20-29-14-15-30-23/h1-2,6,8,14-15,20H,3-5,7,9-13,16-19,21H2,(H,34,35).

What are the key properties of 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid?

5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid has a molecular weight of 508.62 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-5-[5-(pyrazine-2-carbonyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]pentanoic acid is sourced from PubChem (CID 110072336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).