2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid

C23H31N3O8 — CID 171321557

About 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid

2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid (PubChem CID 171321557) has the molecular formula C23H31N3O8 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid.

Molecular Properties

• Compound Name: 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid
• PubChem CID: 171321557
• Molecular Formula: C23H31N3O8
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.21
• IUPAC Name: 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid
• SMILES: CCn1cncc1COc1ccc2c(c1)CCOC21CCN(CC(=O)O)CC1.O=CO.O=CO
• InChI: InChI=1S/C21H27N3O4.2CH2O2/c1-2-24-15-22-12-17(24)14-27-18-3-4-19-16(11-18)5-10-28-21(19)6-8-23(9-7-21)13-20(25)26;2*2-1-3/h3-4,11-12,15H,2,5-10,13-14H2,1H3,(H,25,26);2*1H,(H,2,3)
• InChIKey: JSPOYOSNDJCYTQ-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 151.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid?

The IUPAC name of 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid (CID 171321557) is 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid.

What is the SMILES notation for 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid?

The canonical SMILES for 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid is CCn1cncc1COc1ccc2c(c1)CCOC21CCN(CC(=O)O)CC1.O=CO.O=CO.

What is the InChIKey of 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid?

The InChIKey is JSPOYOSNDJCYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4.2CH2O2/c1-2-24-15-22-12-17(24)14-27-18-3-4-19-16(11-18)5-10-28-21(19)6-8-23(9-7-21)13-20(25)26;2*2-1-3/h3-4,11-12,15H,2,5-10,13-14H2,1H3,(H,25,26);2*1H,(H,2,3).

What are the key properties of 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid?

2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid has a molecular weight of 477.51 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3-ethylimidazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]acetic acid;formic acid is sourced from PubChem (CID 171321557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).