2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid

C24H25N3O6 — CID 123192275

IUPAC2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid
SMILESCc1ccc(Oc2ccc(CN3CC4(CCC4)C(=O)C(C(=O)NCC(=O)O)C3=O)cn2)cc1
InChIInChI=1S/C24H25N3O6/c1-15-3-6-17(7-4-15)33-18-8-5-16(11-25-18)13-27-14-24(9-2-10-24)21(30)20(23(27)32)22(31)26-12-19(28)29/h3-8,11,20H,2,9-10,12-14H2,1H3,(H,26,31)(H,28,29)
InChIKeyZBUPPMLGSSICHG-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.08
Rot. Bonds7

About 2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid

2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid (PubChem CID 123192275) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid
PubChem CID123192275
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid
SMILESCc1ccc(Oc2ccc(CN3CC4(CCC4)C(=O)C(C(=O)NCC(=O)O)C3=O)cn2)cc1
InChIInChI=1S/C24H25N3O6/c1-15-3-6-17(7-4-15)33-18-8-5-16(11-25-18)13-27-14-24(9-2-10-24)21(30)20(23(27)32)22(31)26-12-19(28)29/h3-8,11,20H,2,9-10,12-14H2,1H3,(H,26,31)(H,28,29)
InChIKeyZBUPPMLGSSICHG-UHFFFAOYSA-N
XLogP2.08
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid (CID 123192275) is 2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid is Cc1ccc(Oc2ccc(CN3CC4(CCC4)C(=O)C(C(=O)NCC(=O)O)C3=O)cn2)cc1.
What is the InChIKey of 2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid?
The InChIKey is ZBUPPMLGSSICHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-15-3-6-17(7-4-15)33-18-8-5-16(11-25-18)13-27-14-24(9-2-10-24)21(30)20(23(27)32)22(31)26-12-19(28)29/h3-8,11,20H,2,9-10,12-14H2,1H3,(H,26,31)(H,28,29).
What are the key properties of 2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid?
2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid has a molecular weight of 451.48 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[6-(4-methylphenoxy)-3-pyridinyl]methyl]-7,9-dioxo-6-azaspiro[3.5]nonane-8-carbonyl]amino]acetic acid is sourced from PubChem (CID 123192275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).