4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid

C28H30N4O6 — CID 162647332

About 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid

4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid (PubChem CID 162647332) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid
• PubChem CID: 162647332
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid
• SMILES: COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc(-c2ccc(C(=O)O)cc2)n1
• InChI: InChI=1S/C28H30N4O6/c1-27(2,3)32-16-22-24(30-32)21(33)15-28(38-22)9-11-31(12-10-28)25(34)19-13-20(29-23(14-19)37-4)17-5-7-18(8-6-17)26(35)36/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,35,36)
• InChIKey: XOXUEBSSMXLBTF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid?

The IUPAC name of 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid (CID 162647332) is 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid.

What is the SMILES notation for 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid?

The canonical SMILES for 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C(C)(C)C)cc2O3)cc(-c2ccc(C(=O)O)cc2)n1.

What is the InChIKey of 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid?

The InChIKey is XOXUEBSSMXLBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-27(2,3)32-16-22-24(30-32)21(33)15-28(38-22)9-11-31(12-10-28)25(34)19-13-20(29-23(14-19)37-4)17-5-7-18(8-6-17)26(35)36/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,35,36).

What are the key properties of 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid?

4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid has a molecular weight of 518.57 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-tert-butyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carbonyl)-6-methoxy-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162647332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).