(3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid

C24H32N4O6 — CID 87234325

IUPAC(3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESO=C(NO)[C@H]1C[C@@]2(CC2C2CCOC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H32N4O6/c29-21(25-33)18-12-24(13-19(24)16-6-11-34-14-16)15-28(23(31)32)20(18)22(30)27-9-7-26(8-10-27)17-4-2-1-3-5-17/h1-5,16,18-20,33H,6-15H2,(H,25,29)(H,31,32)/t16?,18-,19?,20-,24+/m0/s1
InChIKeyJYQUZOTVTDXPBO-FWIZJQTHSA-N
MW472.54 g/mol
LogP1.25
Rot. Bonds4

About (3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid

(3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid (PubChem CID 87234325) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is (3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
PubChem CID87234325
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name(3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESO=C(NO)[C@H]1C[C@@]2(CC2C2CCOC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H32N4O6/c29-21(25-33)18-12-24(13-19(24)16-6-11-34-14-16)15-28(23(31)32)20(18)22(30)27-9-7-26(8-10-27)17-4-2-1-3-5-17/h1-5,16,18-20,33H,6-15H2,(H,25,29)(H,31,32)/t16?,18-,19?,20-,24+/m0/s1
InChIKeyJYQUZOTVTDXPBO-FWIZJQTHSA-N
XLogP1.25
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The IUPAC name of (3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid (CID 87234325) is (3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid.
What is the SMILES notation for (3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The canonical SMILES for (3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid is O=C(NO)[C@H]1C[C@@]2(CC2C2CCOC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The InChIKey is JYQUZOTVTDXPBO-FWIZJQTHSA-N. The full InChI is InChI=1S/C24H32N4O6/c29-21(25-33)18-12-24(13-19(24)16-6-11-34-14-16)15-28(23(31)32)20(18)22(30)27-9-7-26(8-10-27)17-4-2-1-3-5-17/h1-5,16,18-20,33H,6-15H2,(H,25,29)(H,31,32)/t16?,18-,19?,20-,24+/m0/s1.
What are the key properties of (3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
(3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S)-7-(hydroxycarbamoyl)-2-(oxolan-3-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid is sourced from PubChem (CID 87234325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).