8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

C26H41N3O4 — CID 158821772

IUPAC8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCCN1CCC2(CC1)CC(CCN1CCN(c3ccccc3C(C)C)CC1)OC2=O.O=CO
InChIInChI=1S/C25H39N3O2.CH2O2/c1-4-26-13-10-25(11-14-26)19-21(30-24(25)29)9-12-27-15-17-28(18-16-27)23-8-6-5-7-22(23)20(2)3;2-1-3/h5-8,20-21H,4,9-19H2,1-3H3;1H,(H,2,3)
InChIKeyIVYQOGJPIRLFBY-UHFFFAOYSA-N
MW459.63 g/mol
LogP3.44
Rot. Bonds6

About 8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid

8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid (PubChem CID 158821772) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is 8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.

Molecular Properties

Compound Name8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
PubChem CID158821772
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Name8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
SMILESCCN1CCC2(CC1)CC(CCN1CCN(c3ccccc3C(C)C)CC1)OC2=O.O=CO
InChIInChI=1S/C25H39N3O2.CH2O2/c1-4-26-13-10-25(11-14-26)19-21(30-24(25)29)9-12-27-15-17-28(18-16-27)23-8-6-5-7-22(23)20(2)3;2-1-3/h5-8,20-21H,4,9-19H2,1-3H3;1H,(H,2,3)
InChIKeyIVYQOGJPIRLFBY-UHFFFAOYSA-N
XLogP3.44
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride
CID 140837655
(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-(4-methyl-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 160614113
(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
formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134523968
(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837521
(3S)-8-methylsulfonyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535017
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 155346956
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 155346944
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The IUPAC name of 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) is 8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid.
What is the SMILES notation for 8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The canonical SMILES for 8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is CCN1CCC2(CC1)CC(CCN1CCN(c3ccccc3C(C)C)CC1)OC2=O.O=CO.
What is the InChIKey of 8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
The InChIKey is IVYQOGJPIRLFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2.CH2O2/c1-4-26-13-10-25(11-14-26)19-21(30-24(25)29)9-12-27-15-17-28(18-16-27)23-8-6-5-7-22(23)20(2)3;2-1-3/h5-8,20-21H,4,9-19H2,1-3H3;1H,(H,2,3).
What are the key properties of 8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid?
8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid has a molecular weight of 459.63 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid is sourced from PubChem (CID 158821772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).