3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C22H31N3O4 — CID 155346944

IUPAC3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(C(=O)O)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C22H31N3O4/c1-17-2-4-18(5-3-17)24-14-12-23(13-15-24)9-6-19-16-22(20(26)29-19)7-10-25(11-8-22)21(27)28/h2-5,19H,6-16H2,1H3,(H,27,28)
InChIKeyGEROZKBIIKZJQD-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.58
Rot. Bonds4

About 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 155346944) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID155346944
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCc1ccc(N2CCN(CCC3CC4(CCN(C(=O)O)CC4)C(=O)O3)CC2)cc1
InChIInChI=1S/C22H31N3O4/c1-17-2-4-18(5-3-17)24-14-12-23(13-15-24)9-6-19-16-22(20(26)29-19)7-10-25(11-8-22)21(27)28/h2-5,19H,6-16H2,1H3,(H,27,28)
InChIKeyGEROZKBIIKZJQD-UHFFFAOYSA-N
XLogP2.58
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid 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

(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285771
(3R)-8-cyclohexylsulfonyl-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285786
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(3,3,3-trifluoropropylsulfanyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 147415817
(3R)-8-(3,3-difluorocyclobutanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327773
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559
(3R)-8-(azetidine-2-carbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 167327835
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151156953
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134523927
N-[1-[(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]cyclopropyl]acetamide
CID 167327855
(3S)-8-methylsulfonyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535017
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151746374
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 155346944) is 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is Cc1ccc(N2CCN(CCC3CC4(CCN(C(=O)O)CC4)C(=O)O3)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is GEROZKBIIKZJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-17-2-4-18(5-3-17)24-14-12-23(13-15-24)9-6-19-16-22(20(26)29-19)7-10-25(11-8-22)21(27)28/h2-5,19H,6-16H2,1H3,(H,27,28).
What are the key properties of 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 401.51 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 155346944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).