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

C23H29NO2 — CID 24781898

IUPAC3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
SMILESCOC1Cc2ccccc2C2(CCN(CCCCc3ccccc3)C2)O1
InChIInChI=1S/C23H29NO2/c1-25-22-17-20-12-5-6-13-21(20)23(26-22)14-16-24(18-23)15-8-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,22H,7-8,11,14-18H2,1H3
InChIKeyGCZKQSXITDZRGB-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.16
Rot. Bonds6

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

3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine] (PubChem CID 24781898) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine].

Molecular Properties

Compound Name3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
PubChem CID24781898
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]
SMILESCOC1Cc2ccccc2C2(CCN(CCCCc3ccccc3)C2)O1
InChIInChI=1S/C23H29NO2/c1-25-22-17-20-12-5-6-13-21(20)23(26-22)14-16-24(18-23)15-8-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,22H,7-8,11,14-18H2,1H3
InChIKeyGCZKQSXITDZRGB-UHFFFAOYSA-N
XLogP4.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The IUPAC name of 3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine] (CID 24781898) is 3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine].
What is the SMILES notation for 3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The canonical SMILES for 3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine] is COC1Cc2ccccc2C2(CCN(CCCCc3ccccc3)C2)O1.
What is the InChIKey of 3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
The InChIKey is GCZKQSXITDZRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-25-22-17-20-12-5-6-13-21(20)23(26-22)14-16-24(18-23)15-8-7-11-19-9-3-2-4-10-19/h2-6,9-10,12-13,22H,7-8,11,14-18H2,1H3.
What are the key properties of 3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine]?
3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine] has a molecular weight of 351.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1'-(4-phenylbutyl)spiro[3,4-dihydroisochromene-1,3'-pyrrolidine] is sourced from PubChem (CID 24781898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).