1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride

C25H32ClNO — CID 45261738

IUPAC1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride
SMILESCC(C)(C)c1ccc(CN2CCC3(CCc4ccccc4C3=O)CC2)cc1.Cl
InChIInChI=1S/C25H31NO.ClH/c1-24(2,3)21-10-8-19(9-11-21)18-26-16-14-25(15-17-26)13-12-20-6-4-5-7-22(20)23(25)27;/h4-11H,12-18H2,1-3H3;1H
InChIKeyRMNALUXJWOCIAE-UHFFFAOYSA-N
MW397.99 g/mol
LogP5.82
Rot. Bonds2

About 1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride

1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride (PubChem CID 45261738) has the molecular formula C25H32ClNO and a molecular weight of 397.99 g/mol. Its IUPAC name is 1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride.

Molecular Properties

Compound Name1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride
PubChem CID45261738
Molecular FormulaC25H32ClNO
Molecular Weight397.99 g/mol
Exact Mass397.22
IUPAC Name1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride
SMILESCC(C)(C)c1ccc(CN2CCC3(CCc4ccccc4C3=O)CC2)cc1.Cl
InChIInChI=1S/C25H31NO.ClH/c1-24(2,3)21-10-8-19(9-11-21)18-26-16-14-25(15-17-26)13-12-20-6-4-5-7-22(20)23(25)27;/h4-11H,12-18H2,1-3H3;1H
InChIKeyRMNALUXJWOCIAE-UHFFFAOYSA-N
XLogP5.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.99
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride?
The IUPAC name of 1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride (CID 45261738) is 1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride.
What is the SMILES notation for 1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride?
The canonical SMILES for 1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride is CC(C)(C)c1ccc(CN2CCC3(CCc4ccccc4C3=O)CC2)cc1.Cl.
What is the InChIKey of 1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride?
The InChIKey is RMNALUXJWOCIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO.ClH/c1-24(2,3)21-10-8-19(9-11-21)18-26-16-14-25(15-17-26)13-12-20-6-4-5-7-22(20)23(25)27;/h4-11H,12-18H2,1-3H3;1H.
What are the key properties of 1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride?
1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride has a molecular weight of 397.99 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-tert-butylphenyl)methyl]spiro[3,4-dihydronaphthalene-2,4'-piperidine]-1-one;hydrochloride is sourced from PubChem (CID 45261738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).