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

C22H27NO — CID 10903339

IUPAC1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H27NO/c1-2-20-16-19-10-6-7-11-21(19)22(24-20)12-14-23(15-13-22)17-18-8-4-3-5-9-18/h3-11,20H,2,12-17H2,1H3
InChIKeyCRMUZTJTSYBYHD-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.53
Rot. Bonds3

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

1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 10903339) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID10903339
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H27NO/c1-2-20-16-19-10-6-7-11-21(19)22(24-20)12-14-23(15-13-22)17-18-8-4-3-5-9-18/h3-11,20H,2,12-17H2,1H3
InChIKeyCRMUZTJTSYBYHD-UHFFFAOYSA-N
XLogP4.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of 1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 10903339) is 1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for 1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for 1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine] is CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is CRMUZTJTSYBYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-2-20-16-19-10-6-7-11-21(19)22(24-20)12-14-23(15-13-22)17-18-8-4-3-5-9-18/h3-11,20H,2,12-17H2,1H3.
What are the key properties of 1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 321.46 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 10903339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).