(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

C21H30N2O3 — CID 140837559

IUPAC(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1O[C@H](CCN2CCN(c3ccc(O)cc3)CC2)CC12CCCCC2
InChIInChI=1S/C21H30N2O3/c24-18-6-4-17(5-7-18)23-14-12-22(13-15-23)11-8-19-16-21(20(25)26-19)9-2-1-3-10-21/h4-7,19,24H,1-3,8-16H2/t19-/m1/s1
InChIKeyNMICCFZAMXQGAL-LJQANCHMSA-N
MW358.48 g/mol
LogP3.17
Rot. Bonds4

About (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 140837559) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID140837559
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1O[C@H](CCN2CCN(c3ccc(O)cc3)CC2)CC12CCCCC2
InChIInChI=1S/C21H30N2O3/c24-18-6-4-17(5-7-18)23-14-12-22(13-15-23)11-8-19-16-21(20(25)26-19)9-2-1-3-10-21/h4-7,19,24H,1-3,8-16H2/t19-/m1/s1
InChIKeyNMICCFZAMXQGAL-LJQANCHMSA-N
XLogP3.17
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one 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

3-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 86273130
5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 118947113
3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 135298878
5-[4-[2-(5-oxo-6-oxaspiro[3.4]octan-7-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 122695674
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
(3R)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837585
(3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285786
(3S)-3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837613
(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837591
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285771
(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151218095

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (CID 140837559) is (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1O[C@H](CCN2CCN(c3ccc(O)cc3)CC2)CC12CCCCC2.
What is the InChIKey of (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is NMICCFZAMXQGAL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-18-6-4-17(5-7-18)23-14-12-22(13-15-23)11-8-19-16-21(20(25)26-19)9-2-1-3-10-21/h4-7,19,24H,1-3,8-16H2/t19-/m1/s1.
What are the key properties of (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 358.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 140837559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).