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'}

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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).