oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate

C27H35N5O6 — CID 87234667

IUPACoxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate
SMILESCc1cc(C#N)ccc1N1CCN(C(=O)[C@@H]2[C@@H](C(=O)NO)CC3(CC3)CN2C(=O)OC2CCOCC2)CC1
InChIInChI=1S/C27H35N5O6/c1-18-14-19(16-28)2-3-22(18)30-8-10-31(11-9-30)25(34)23-21(24(33)29-36)15-27(6-7-27)17-32(23)26(35)38-20-4-12-37-13-5-20/h2-3,14,20-21,23,36H,4-13,15,17H2,1H3,(H,29,33)/t21-,23-/m0/s1
InChIKeyVXLFQJMRIZFNNT-GMAHTHKFSA-N
MW525.61 g/mol
LogP1.81
Rot. Bonds4

About oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate

oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate (PubChem CID 87234667) has the molecular formula C27H35N5O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate
PubChem CID87234667
Molecular FormulaC27H35N5O6
Molecular Weight525.61 g/mol
Exact Mass525.26
IUPAC Nameoxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate
SMILESCc1cc(C#N)ccc1N1CCN(C(=O)[C@@H]2[C@@H](C(=O)NO)CC3(CC3)CN2C(=O)OC2CCOCC2)CC1
InChIInChI=1S/C27H35N5O6/c1-18-14-19(16-28)2-3-22(18)30-8-10-31(11-9-30)25(34)23-21(24(33)29-36)15-27(6-7-27)17-32(23)26(35)38-20-4-12-37-13-5-20/h2-3,14,20-21,23,36H,4-13,15,17H2,1H3,(H,29,33)/t21-,23-/m0/s1
InChIKeyVXLFQJMRIZFNNT-GMAHTHKFSA-N
XLogP1.81
TPSA135.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate with MolForge

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Related Compounds

[(3R)-oxolan-3-yl] 7-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234317
6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234273
N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 11396321
[(3R)-oxolan-3-yl] 4-[[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 44580109
(6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide
CID 59305101
cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234517
methyl 4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-3-carboxylate
CID 77263128
(6S,7S)-5-methoxycarbonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
CID 123855703
(3R,4S)-4-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]piperidine-1,3-dicarboxylic acid
CID 68649224
N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234267
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
(2S,3S,5R)-2-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-[(2-methoxyacetyl)-methylamino]piperidine-3-carboxamide
CID 11431393

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate?
The IUPAC name of 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) is oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate.
What is the SMILES notation for oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate?
The canonical SMILES for oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate is Cc1cc(C#N)ccc1N1CCN(C(=O)[C@@H]2[C@@H](C(=O)NO)CC3(CC3)CN2C(=O)OC2CCOCC2)CC1.
What is the InChIKey of oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate?
The InChIKey is VXLFQJMRIZFNNT-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H35N5O6/c1-18-14-19(16-28)2-3-22(18)30-8-10-31(11-9-30)25(34)23-21(24(33)29-36)15-27(6-7-27)17-32(23)26(35)38-20-4-12-37-13-5-20/h2-3,14,20-21,23,36H,4-13,15,17H2,1H3,(H,29,33)/t21-,23-/m0/s1.
What are the key properties of oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate?
oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate is sourced from PubChem (CID 87234667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).