7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid

C21H20N2O6 — CID 137374623

IUPAC7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid
SMILESCOC(=O)c1cncc(-c2ccc3c(c2)C(=O)OC2(CCN(C(=O)O)CC2)C3)c1
InChIInChI=1S/C21H20N2O6/c1-28-18(24)16-8-15(11-22-12-16)13-2-3-14-10-21(29-19(25)17(14)9-13)4-6-23(7-5-21)20(26)27/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,26,27)
InChIKeyXEUDSAFRQKDXLA-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.76
Rot. Bonds2

About 7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid

7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid (PubChem CID 137374623) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid
PubChem CID137374623
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid
SMILESCOC(=O)c1cncc(-c2ccc3c(c2)C(=O)OC2(CCN(C(=O)O)CC2)C3)c1
InChIInChI=1S/C21H20N2O6/c1-28-18(24)16-8-15(11-22-12-16)13-2-3-14-10-21(29-19(25)17(14)9-13)4-6-23(7-5-21)20(26)27/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,26,27)
InChIKeyXEUDSAFRQKDXLA-UHFFFAOYSA-N
XLogP2.76
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid (CID 137374623) is 7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid is COC(=O)c1cncc(-c2ccc3c(c2)C(=O)OC2(CCN(C(=O)O)CC2)C3)c1.
What is the InChIKey of 7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid?
The InChIKey is XEUDSAFRQKDXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-28-18(24)16-8-15(11-22-12-16)13-2-3-14-10-21(29-19(25)17(14)9-13)4-6-23(7-5-21)20(26)27/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,26,27).
What are the key properties of 7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid?
7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methoxycarbonyl-3-pyridinyl)-1-oxospiro[4H-isochromene-3,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 137374623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).