(6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide

C21H28N4O5 — CID 59305101

IUPAC(6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2CC3(CC[C@@H]2C(=O)NO)CC3)CC1
InChIInChI=1S/C21H28N4O5/c1-14-12-15(25(29)30)2-3-18(14)23-8-10-24(11-9-23)20(27)17-13-21(6-7-21)5-4-16(17)19(26)22-28/h2-3,12,16-17,28H,4-11,13H2,1H3,(H,22,26)/t16-,17-/m0/s1
InChIKeyRQZLREWLRJPXPE-IRXDYDNUSA-N
MW416.48 g/mol
LogP2.25
Rot. Bonds4

About (6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide

(6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide (PubChem CID 59305101) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound Name(6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide
PubChem CID59305101
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2CC3(CC[C@@H]2C(=O)NO)CC3)CC1
InChIInChI=1S/C21H28N4O5/c1-14-12-15(25(29)30)2-3-18(14)23-8-10-24(11-9-23)20(27)17-13-21(6-7-21)5-4-16(17)19(26)22-28/h2-3,12,16-17,28H,4-11,13H2,1H3,(H,22,26)/t16-,17-/m0/s1
InChIKeyRQZLREWLRJPXPE-IRXDYDNUSA-N
XLogP2.25
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 11396321
6-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757369
6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234273
N-hydroxy-6-[4-(3-methylphenyl)piperazine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234468
(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 87653039
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
(6S,7S)-N-hydroxy-5-methyl-6-[4-(2-methyl-4-nitrophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 87767989
4-(3,5-dimethoxyphenyl)-1-(2-methyl-4-nitrophenyl)piperidin-4-ol
CID 133362602
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 174696608
(E)-3-(furan-2-yl)-1-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 21211975

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide?
The IUPAC name of (6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide (CID 59305101) is (6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide.
What is the SMILES notation for (6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide?
The canonical SMILES for (6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide is Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2CC3(CC[C@@H]2C(=O)NO)CC3)CC1.
What is the InChIKey of (6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide?
The InChIKey is RQZLREWLRJPXPE-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-14-12-15(25(29)30)2-3-18(14)23-8-10-24(11-9-23)20(27)17-13-21(6-7-21)5-4-16(17)19(26)22-28/h2-3,12,16-17,28H,4-11,13H2,1H3,(H,22,26)/t16-,17-/m0/s1.
What are the key properties of (6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide?
(6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-N-hydroxy-7-[4-(2-methyl-4-nitrophenyl)piperazine-1-carbonyl]spiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 59305101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).