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

C22H27NO2 — CID 11782688

IUPAC1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCCOC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H27NO2/c1-2-24-21-16-19-10-6-7-11-20(19)22(25-21)12-14-23(15-13-22)17-18-8-4-3-5-9-18/h3-11,21H,2,12-17H2,1H3
InChIKeyYMCQNFKWAUISDZ-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.11
Rot. Bonds4

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

1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 11782688) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID11782688
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCCOC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H27NO2/c1-2-24-21-16-19-10-6-7-11-20(19)22(25-21)12-14-23(15-13-22)17-18-8-4-3-5-9-18/h3-11,21H,2,12-17H2,1H3
InChIKeyYMCQNFKWAUISDZ-UHFFFAOYSA-N
XLogP4.11
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of 1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 11782688) is 1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for 1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for 1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] is CCOC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is YMCQNFKWAUISDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-2-24-21-16-19-10-6-7-11-20(19)22(25-21)12-14-23(15-13-22)17-18-8-4-3-5-9-18/h3-11,21H,2,12-17H2,1H3.
What are the key properties of 1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]?
1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 337.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 11782688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).