7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid

C21H25N3O5 — CID 87768111

IUPAC7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESO=C(NO)C1CC2(CC2)CN(C(=O)O)C1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O5/c25-18(22-29)16-12-21(8-9-21)13-24(20(27)28)17(16)19(26)23-10-6-15(7-11-23)14-4-2-1-3-5-14/h1-6,16-17,29H,7-13H2,(H,22,25)(H,27,28)
InChIKeyXYIROHKYPSPFLL-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.96
Rot. Bonds3

About 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid

7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid (PubChem CID 87768111) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid.

Molecular Properties

Compound Name7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
PubChem CID87768111
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESO=C(NO)C1CC2(CC2)CN(C(=O)O)C1C(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O5/c25-18(22-29)16-12-21(8-9-21)13-24(20(27)28)17(16)19(26)23-10-6-15(7-11-23)14-4-2-1-3-5-14/h1-6,16-17,29H,7-13H2,(H,22,25)(H,27,28)
InChIKeyXYIROHKYPSPFLL-UHFFFAOYSA-N
XLogP1.96
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The IUPAC name of 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid (CID 87768111) is 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid.
What is the SMILES notation for 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The canonical SMILES for 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid is O=C(NO)C1CC2(CC2)CN(C(=O)O)C1C(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The InChIKey is XYIROHKYPSPFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c25-18(22-29)16-12-21(8-9-21)13-24(20(27)28)17(16)19(26)23-10-6-15(7-11-23)14-4-2-1-3-5-14/h1-6,16-17,29H,7-13H2,(H,22,25)(H,27,28).
What are the key properties of 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid is sourced from PubChem (CID 87768111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).