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

C17H24ClNO2 — CID 12704121

IUPAC1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride
SMILESCCCCN1CCC2(CC1)Cc1ccccc1C(=O)O2.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-2-3-10-18-11-8-17(9-12-18)13-14-6-4-5-7-15(14)16(19)20-17;/h4-7H,2-3,8-13H2,1H3;1H
InChIKeyVJWSTIARPLENAH-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.46
Rot. Bonds3

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

1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride (PubChem CID 12704121) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride.

Molecular Properties

Compound Name1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride
PubChem CID12704121
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride
SMILESCCCCN1CCC2(CC1)Cc1ccccc1C(=O)O2.Cl
InChIInChI=1S/C17H23NO2.ClH/c1-2-3-10-18-11-8-17(9-12-18)13-14-6-4-5-7-15(14)16(19)20-17;/h4-7H,2-3,8-13H2,1H3;1H
InChIKeyVJWSTIARPLENAH-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1'-butylspiro[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

Frequently Asked Questions

What is the IUPAC name of 1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride?
The IUPAC name of 1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride (CID 12704121) is 1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride.
What is the SMILES notation for 1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride?
The canonical SMILES for 1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride is CCCCN1CCC2(CC1)Cc1ccccc1C(=O)O2.Cl.
What is the InChIKey of 1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride?
The InChIKey is VJWSTIARPLENAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.ClH/c1-2-3-10-18-11-8-17(9-12-18)13-14-6-4-5-7-15(14)16(19)20-17;/h4-7H,2-3,8-13H2,1H3;1H.
What are the key properties of 1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride?
1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butylspiro[4H-isochromene-3,4'-piperidine]-1-one;hydrochloride is sourced from PubChem (CID 12704121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).