4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride

C22H32ClNO2 — CID 3061095

IUPAC4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride
SMILESCc1ccc(C2C(CN3CCCCC3)C(=O)OC23CCCCC3)cc1.Cl
InChIInChI=1S/C22H31NO2.ClH/c1-17-8-10-18(11-9-17)20-19(16-23-14-6-3-7-15-23)21(24)25-22(20)12-4-2-5-13-22;/h8-11,19-20H,2-7,12-16H2,1H3;1H
InChIKeyBYOIQEGCRBCSIV-UHFFFAOYSA-N
MW377.96 g/mol
LogP4.86
Rot. Bonds3

About 4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride

4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride (PubChem CID 3061095) has the molecular formula C22H32ClNO2 and a molecular weight of 377.96 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride
PubChem CID3061095
Molecular FormulaC22H32ClNO2
Molecular Weight377.96 g/mol
Exact Mass377.21
IUPAC Name4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride
SMILESCc1ccc(C2C(CN3CCCCC3)C(=O)OC23CCCCC3)cc1.Cl
InChIInChI=1S/C22H31NO2.ClH/c1-17-8-10-18(11-9-17)20-19(16-23-14-6-3-7-15-23)21(24)25-22(20)12-4-2-5-13-22;/h8-11,19-20H,2-7,12-16H2,1H3;1H
InChIKeyBYOIQEGCRBCSIV-UHFFFAOYSA-N
XLogP4.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride?
The IUPAC name of 4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride (CID 3061095) is 4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride.
What is the SMILES notation for 4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride?
The canonical SMILES for 4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride is Cc1ccc(C2C(CN3CCCCC3)C(=O)OC23CCCCC3)cc1.Cl.
What is the InChIKey of 4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride?
The InChIKey is BYOIQEGCRBCSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2.ClH/c1-17-8-10-18(11-9-17)20-19(16-23-14-6-3-7-15-23)21(24)25-22(20)12-4-2-5-13-22;/h8-11,19-20H,2-7,12-16H2,1H3;1H.
What are the key properties of 4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride?
4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride has a molecular weight of 377.96 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(piperidin-1-ylmethyl)-1-oxaspiro[4.5]decan-2-one;hydrochloride is sourced from PubChem (CID 3061095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).