3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride

C23H35ClN2O2 — CID 140837655

IUPAC3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride
SMILESCC(C)c1ccccc1N1CCN(CCC2CC3(CCCC3)C(=O)O2)CC1.Cl
InChIInChI=1S/C23H34N2O2.ClH/c1-18(2)20-7-3-4-8-21(20)25-15-13-24(14-16-25)12-9-19-17-23(22(26)27-19)10-5-6-11-23;/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3;1H
InChIKeyTWRFNYXEPNBKBQ-UHFFFAOYSA-N
MW407.00 g/mol
LogP4.62
Rot. Bonds5

About 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride

3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride (PubChem CID 140837655) has the molecular formula C23H35ClN2O2 and a molecular weight of 407.00 g/mol. Its IUPAC name is 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride
PubChem CID140837655
Molecular FormulaC23H35ClN2O2
Molecular Weight407.00 g/mol
Exact Mass406.24
IUPAC Name3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride
SMILESCC(C)c1ccccc1N1CCN(CCC2CC3(CCCC3)C(=O)O2)CC1.Cl
InChIInChI=1S/C23H34N2O2.ClH/c1-18(2)20-7-3-4-8-21(20)25-15-13-24(14-16-25)12-9-19-17-23(22(26)27-19)10-5-6-11-23;/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3;1H
InChIKeyTWRFNYXEPNBKBQ-UHFFFAOYSA-N
XLogP4.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride with MolForge

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Related Compounds

(3R)-3-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837543
8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 158821772
(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
(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837521
(3R)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837585
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559
4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 122688570
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
(3S)-8-methylsulfonyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535017
3-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 86273130
3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 118946947

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride?
The IUPAC name of 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride (CID 140837655) is 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride.
What is the SMILES notation for 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride?
The canonical SMILES for 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride is CC(C)c1ccccc1N1CCN(CCC2CC3(CCCC3)C(=O)O2)CC1.Cl.
What is the InChIKey of 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride?
The InChIKey is TWRFNYXEPNBKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2.ClH/c1-18(2)20-7-3-4-8-21(20)25-15-13-24(14-16-25)12-9-19-17-23(22(26)27-19)10-5-6-11-23;/h3-4,7-8,18-19H,5-6,9-17H2,1-2H3;1H.
What are the key properties of 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride?
3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride has a molecular weight of 407.00 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride is sourced from PubChem (CID 140837655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).