1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]

C20H23NO2 — CID 24781896

IUPAC1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
SMILESCOC1Cc2ccccc2C2(CCN(Cc3ccccc3)C2)O1
InChIInChI=1S/C20H23NO2/c1-22-19-13-17-9-5-6-10-18(17)20(23-19)11-12-21(15-20)14-16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3
InChIKeyKJPADGVBRUXDGM-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.33
Rot. Bonds3

About 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]

1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] (PubChem CID 24781896) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine].

Molecular Properties

Compound Name1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
PubChem CID24781896
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
SMILESCOC1Cc2ccccc2C2(CCN(Cc3ccccc3)C2)O1
InChIInChI=1S/C20H23NO2/c1-22-19-13-17-9-5-6-10-18(17)20(23-19)11-12-21(15-20)14-16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3
InChIKeyKJPADGVBRUXDGM-UHFFFAOYSA-N
XLogP3.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The IUPAC name of 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] (CID 24781896) is 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine].
What is the SMILES notation for 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The canonical SMILES for 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] is COC1Cc2ccccc2C2(CCN(Cc3ccccc3)C2)O1.
What is the InChIKey of 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The InChIKey is KJPADGVBRUXDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-22-19-13-17-9-5-6-10-18(17)20(23-19)11-12-21(15-20)14-16-7-3-2-4-8-16/h2-10,19H,11-15H2,1H3.
What are the key properties of 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] has a molecular weight of 309.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,3'-pyrrolidine] is sourced from PubChem (CID 24781896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).