1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride

C23H36ClNO2 — CID 12706469

IUPAC1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride
SMILESCCCCCCCCCCN1CCC2(CC1)Cc1ccccc1C(=O)O2.Cl
InChIInChI=1S/C23H35NO2.ClH/c1-2-3-4-5-6-7-8-11-16-24-17-14-23(15-18-24)19-20-12-9-10-13-21(20)22(25)26-23;/h9-10,12-13H,2-8,11,14-19H2,1H3;1H
InChIKeyALEKZRYYJADVQP-UHFFFAOYSA-N
MW394.00 g/mol
LogP5.80
Rot. Bonds9

About 1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride

1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride (PubChem CID 12706469) has the molecular formula C23H36ClNO2 and a molecular weight of 394.00 g/mol. Its IUPAC name is 1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride.

Molecular Properties

Compound Name1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride
PubChem CID12706469
Molecular FormulaC23H36ClNO2
Molecular Weight394.00 g/mol
Exact Mass393.24
IUPAC Name1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride
SMILESCCCCCCCCCCN1CCC2(CC1)Cc1ccccc1C(=O)O2.Cl
InChIInChI=1S/C23H35NO2.ClH/c1-2-3-4-5-6-7-8-11-16-24-17-14-23(15-18-24)19-20-12-9-10-13-21(20)22(25)26-23;/h9-10,12-13H,2-8,11,14-19H2,1H3;1H
InChIKeyALEKZRYYJADVQP-UHFFFAOYSA-N
XLogP5.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.00
LogP ≤ 55.80
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 1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride?
The IUPAC name of 1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride (CID 12706469) is 1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride.
What is the SMILES notation for 1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride?
The canonical SMILES for 1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride is CCCCCCCCCCN1CCC2(CC1)Cc1ccccc1C(=O)O2.Cl.
What is the InChIKey of 1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride?
The InChIKey is ALEKZRYYJADVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2.ClH/c1-2-3-4-5-6-7-8-11-16-24-17-14-23(15-18-24)19-20-12-9-10-13-21(20)22(25)26-23;/h9-10,12-13H,2-8,11,14-19H2,1H3;1H.
What are the key properties of 1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride?
1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride has a molecular weight of 394.00 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-decylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride is sourced from PubChem (CID 12706469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).