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

C25H34N4O6 — CID 87234376

IUPAC(6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESO=C(NO)[C@H]1CC2(CC2C2CCOCC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H34N4O6/c30-22(26-34)19-14-25(15-20(25)17-6-12-35-13-7-17)16-29(24(32)33)21(19)23(31)28-10-8-27(9-11-28)18-4-2-1-3-5-18/h1-5,17,19-21,34H,6-16H2,(H,26,30)(H,32,33)/t19-,20?,21-,25?/m0/s1
InChIKeyNKIIPCMXJBRIQB-RKOWKXKVSA-N
MW486.57 g/mol
LogP1.64
Rot. Bonds4

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

(6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid (PubChem CID 87234376) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is (6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
PubChem CID87234376
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name(6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESO=C(NO)[C@H]1CC2(CC2C2CCOCC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H34N4O6/c30-22(26-34)19-14-25(15-20(25)17-6-12-35-13-7-17)16-29(24(32)33)21(19)23(31)28-10-8-27(9-11-28)18-4-2-1-3-5-18/h1-5,17,19-21,34H,6-16H2,(H,26,30)(H,32,33)/t19-,20?,21-,25?/m0/s1
InChIKeyNKIIPCMXJBRIQB-RKOWKXKVSA-N
XLogP1.64
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.64
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 (6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The IUPAC name of (6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid (CID 87234376) is (6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The canonical SMILES for (6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid is O=C(NO)[C@H]1CC2(CC2C2CCOCC2)CN(C(=O)O)[C@@H]1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
The InChIKey is NKIIPCMXJBRIQB-RKOWKXKVSA-N. The full InChI is InChI=1S/C25H34N4O6/c30-22(26-34)19-14-25(15-20(25)17-6-12-35-13-7-17)16-29(24(32)33)21(19)23(31)28-10-8-27(9-11-28)18-4-2-1-3-5-18/h1-5,17,19-21,34H,6-16H2,(H,26,30)(H,32,33)/t19-,20?,21-,25?/m0/s1.
What are the key properties of (6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid?
(6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid has a molecular weight of 486.57 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-(hydroxycarbamoyl)-2-(oxan-4-yl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid is sourced from PubChem (CID 87234376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).