N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide

C26H31N3O4 — CID 46830422

IUPACN-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cn(CCCCCC(=O)NO)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)18-12-14-19(15-13-18)27-25(32)21-17-29(16-8-4-5-11-23(30)28-33)22-10-7-6-9-20(22)24(21)31/h6-7,9-10,12-15,17,33H,4-5,8,11,16H2,1-3H3,(H,27,32)(H,28,30)
InChIKeyDRSAXVFZFGBRMV-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.62
Rot. Bonds8

About N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide

N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide (PubChem CID 46830422) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
PubChem CID46830422
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cn(CCCCCC(=O)NO)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)18-12-14-19(15-13-18)27-25(32)21-17-29(16-8-4-5-11-23(30)28-33)22-10-7-6-9-20(22)24(21)31/h6-7,9-10,12-15,17,33H,4-5,8,11,16H2,1-3H3,(H,27,32)(H,28,30)
InChIKeyDRSAXVFZFGBRMV-UHFFFAOYSA-N
XLogP4.62
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-N-pyridin-4-ylquinoline-3-carboxamide
CID 46830417
1-[5-(hydroxyamino)-5-oxopentyl]-4-oxo-N-pyridin-4-ylquinoline-3-carboxamide
CID 131953863
N-[(4-fluorophenyl)methyl]-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
CID 46834195
N-(4-methoxyphenyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 11523434
N-[(2,4-dimethoxyphenyl)methyl]-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
CID 46834191
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
CID 46830727
N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 71019902
1-[6-(2-aminoanilino)-6-oxohexyl]-N-(2,4-dimethylphenyl)-4-oxoquinoline-3-carboxamide
CID 46832713
1-N,4-N-bis(4-tert-butylphenyl)naphthalene-1,4-dicarboxamide
CID 67816317
N-(2,4-dimethylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-6-methoxy-4-oxoquinoline-3-carboxamide
CID 46831614
6-(6,11-dioxobenzo[c][1]benzazepin-5-yl)-N-hydroxyhexanamide
CID 70696942
6-fluoro-1-[6-(hydroxyamino)-6-oxohexyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 46834468

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide (CID 46830422) is N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cn(CCCCCC(=O)NO)c3ccccc3c2=O)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is DRSAXVFZFGBRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-26(2,3)18-12-14-19(15-13-18)27-25(32)21-17-29(16-8-4-5-11-23(30)28-33)22-10-7-6-9-20(22)24(21)31/h6-7,9-10,12-15,17,33H,4-5,8,11,16H2,1-3H3,(H,27,32)(H,28,30).
What are the key properties of N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide?
N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46830422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).