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

C21H25NO2 — CID 10019102

IUPAC1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)11-13-22(14-12-21)16-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3
InChIKeyPOOPPNNSPMKABZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.72
Rot. Bonds3

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

1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 10019102) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID10019102
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCOC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)11-13-22(14-12-21)16-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3
InChIKeyPOOPPNNSPMKABZ-UHFFFAOYSA-N
XLogP3.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.72
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-1,4'-piperidine]?
The IUPAC name of 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 10019102) is 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] is COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is POOPPNNSPMKABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-23-20-15-18-9-5-6-10-19(18)21(24-20)11-13-22(14-12-21)16-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3.
What are the key properties of 1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
1'-benzyl-3-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 323.44 g/mol, XLogP of 3.72, 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-1,4'-piperidine] is sourced from PubChem (CID 10019102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).