6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide

C21H27N5O3 — CID 87234273

IUPAC6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
SMILESCc1cc(C#N)ccc1N1CCN(C(=O)C2NCC3(CC3)CC2C(=O)NO)CC1
InChIInChI=1S/C21H27N5O3/c1-14-10-15(12-22)2-3-17(14)25-6-8-26(9-7-25)20(28)18-16(19(27)24-29)11-21(4-5-21)13-23-18/h2-3,10,16,18,23,29H,4-9,11,13H2,1H3,(H,24,27)
InChIKeyGRIWYPFXSXJHPV-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.78
Rot. Bonds3

About 6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide

6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide (PubChem CID 87234273) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide.

Molecular Properties

Compound Name6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
PubChem CID87234273
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
SMILESCc1cc(C#N)ccc1N1CCN(C(=O)C2NCC3(CC3)CC2C(=O)NO)CC1
InChIInChI=1S/C21H27N5O3/c1-14-10-15(12-22)2-3-17(14)25-6-8-26(9-7-25)20(28)18-16(19(27)24-29)11-21(4-5-21)13-23-18/h2-3,10,16,18,23,29H,4-9,11,13H2,1H3,(H,24,27)
InChIKeyGRIWYPFXSXJHPV-UHFFFAOYSA-N
XLogP0.78
TPSA108.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.78
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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Related Compounds

(6S,7S)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234462
6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757369
oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234667
(2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide
CID 11431393
6-[4-(4-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234341
(6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide
CID 59305101
N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 11396321
methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate
CID 77263128
N-hydroxy-6-(3-methyl-3-phenylpyrrolidine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234398
6-[4-(3-fluoro-2-methylphenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757413
N-hydroxy-6-(3-phenylazetidine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234646
(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid
CID 68649224

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide?
The IUPAC name of 6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide (CID 87234273) is 6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide.
What is the SMILES notation for 6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide?
The canonical SMILES for 6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide is Cc1cc(C#N)ccc1N1CCN(C(=O)C2NCC3(CC3)CC2C(=O)NO)CC1.
What is the InChIKey of 6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide?
The InChIKey is GRIWYPFXSXJHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-10-15(12-22)2-3-17(14)25-6-8-26(9-7-25)20(28)18-16(19(27)24-29)11-21(4-5-21)13-23-18/h2-3,10,16,18,23,29H,4-9,11,13H2,1H3,(H,24,27).
What are the key properties of 6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide?
6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide is sourced from PubChem (CID 87234273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).