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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride
CID 12704121
2-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylbutyl)isoindole-1,3-dione
CID 19085907
spiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride
CID 12704137
1-hexyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
CID 67764311
4-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylbutyl)isoindole-1,3-dione
CID 54443956
N-(1'-hexyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)methanesulfonamide
CID 19045333
1'-(4-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylbutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 18700230
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
1-benzyl-4-heptylpiperazine
CID 22088087
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260

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).