3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

C24H32N2O2 — CID 135298878

IUPAC3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccc4c(c3)C=CC4)CC2)CC12CCCCC2
InChIInChI=1S/C24H32N2O2/c27-23-24(10-2-1-3-11-24)18-22(28-23)9-12-25-13-15-26(16-14-25)21-8-7-19-5-4-6-20(19)17-21/h4,6-8,17,22H,1-3,5,9-16,18H2
InChIKeyQHBVVOREBSETQN-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.03
Rot. Bonds4

About 3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one

3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (PubChem CID 135298878) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
PubChem CID135298878
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
SMILESO=C1OC(CCN2CCN(c3ccc4c(c3)C=CC4)CC2)CC12CCCCC2
InChIInChI=1S/C24H32N2O2/c27-23-24(10-2-1-3-11-24)18-22(28-23)9-12-25-13-15-26(16-14-25)21-8-7-19-5-4-6-20(19)17-21/h4,6-8,17,22H,1-3,5,9-16,18H2
InChIKeyQHBVVOREBSETQN-UHFFFAOYSA-N
XLogP4.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 118947113
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559
5-[4-[2-(5-oxo-6-oxaspiro[3.4]octan-7-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 122695674
(3R)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837585
(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837521
3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride
CID 140837655
(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-naphthalen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837613
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-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 118946947
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
(3R)-3-[2-[2-(2,6-dimethyl-4-pyridinyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 146315321

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The IUPAC name of 3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one (CID 135298878) is 3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is O=C1OC(CCN2CCN(c3ccc4c(c3)C=CC4)CC2)CC12CCCCC2.
What is the InChIKey of 3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
The InChIKey is QHBVVOREBSETQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c27-23-24(10-2-1-3-11-24)18-22(28-23)9-12-25-13-15-26(16-14-25)21-8-7-19-5-4-6-20(19)17-21/h4,6-8,17,22H,1-3,5,9-16,18H2.
What are the key properties of 3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one?
3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one has a molecular weight of 380.53 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one is sourced from PubChem (CID 135298878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).