3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]

C21H25NO2 — CID 24781897

IUPAC3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
SMILESCOC1Cc2ccccc2C2(CCN(CCc3ccccc3)C2)O1
InChIInChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)12-14-22(16-21)13-11-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3
InChIKeySZKMNTJJJQIEAB-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.38
Rot. Bonds4

About 3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]

3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine] (PubChem CID 24781897) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine].

Molecular Properties

Compound Name3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
PubChem CID24781897
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
SMILESCOC1Cc2ccccc2C2(CCN(CCc3ccccc3)C2)O1
InChIInChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)12-14-22(16-21)13-11-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3
InChIKeySZKMNTJJJQIEAB-UHFFFAOYSA-N
XLogP3.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The IUPAC name of 3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine] (CID 24781897) is 3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine].
What is the SMILES notation for 3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The canonical SMILES for 3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine] is COC1Cc2ccccc2C2(CCN(CCc3ccccc3)C2)O1.
What is the InChIKey of 3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The InChIKey is SZKMNTJJJQIEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)12-14-22(16-21)13-11-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3.
What are the key properties of 3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine] has a molecular weight of 323.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1'-(2-phenylethyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine] is sourced from PubChem (CID 24781897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).