7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide

C25H28BrN3O6 — CID 87531492

IUPAC7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCOc1ccc(CN(CCCCCC(=O)NO)C(=O)c2c[nH]c3cc(Br)ccc3c2=O)c(OC)c1
InChIInChI=1S/C25H28BrN3O6/c1-34-18-9-7-16(22(13-18)35-2)15-29(11-5-3-4-6-23(30)28-33)25(32)20-14-27-21-12-17(26)8-10-19(21)24(20)31/h7-10,12-14,33H,3-6,11,15H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyOJLDVZPVWOGBLW-UHFFFAOYSA-N
MW546.42 g/mol
LogP4.02
Rot. Bonds11

About 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide

7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 87531492) has the molecular formula C25H28BrN3O6 and a molecular weight of 546.42 g/mol. Its IUPAC name is 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID87531492
Molecular FormulaC25H28BrN3O6
Molecular Weight546.42 g/mol
Exact Mass545.12
IUPAC Name7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCOc1ccc(CN(CCCCCC(=O)NO)C(=O)c2c[nH]c3cc(Br)ccc3c2=O)c(OC)c1
InChIInChI=1S/C25H28BrN3O6/c1-34-18-9-7-16(22(13-18)35-2)15-29(11-5-3-4-6-23(30)28-33)25(32)20-14-27-21-12-17(26)8-10-19(21)24(20)31/h7-10,12-14,33H,3-6,11,15H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyOJLDVZPVWOGBLW-UHFFFAOYSA-N
XLogP4.02
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.42
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[(2,4-dimethoxyphenyl)methyl]-1-[6-(hydroxyamino)-6-oxohexyl]-4-oxoquinoline-3-carboxamide
CID 46834191
N-[3-(diethylamino)propyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 78323048
6-bromo-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 86789154
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide
CID 87531372
2,4-dimethoxy-N,N-dioctylbenzamide
CID 139819875
5-[(2,4-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236585
tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate
CID 158629978
N'-[(3-bromophenyl)methyl]-N'-(2,4-dimethoxyphenyl)-N-hydroxyhexanediamide
CID 71617100
7-[5-[(2,4-dimethoxyphenyl)methyl]-1,3,4,2-dioxathiazolidin-2-yl]-N-hydroxyheptanamide
CID 175559883
N-[(2,4-dimethoxyphenyl)methyl]-5-oxohexanamide
CID 71443665
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
6-methoxy-N-prop-2-enyl-1H-indole-3-carboxamide
CID 113206506

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide (CID 87531492) is 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide is COc1ccc(CN(CCCCCC(=O)NO)C(=O)c2c[nH]c3cc(Br)ccc3c2=O)c(OC)c1.
What is the InChIKey of 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is OJLDVZPVWOGBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O6/c1-34-18-9-7-16(22(13-18)35-2)15-29(11-5-3-4-6-23(30)28-33)25(32)20-14-27-21-12-17(26)8-10-19(21)24(20)31/h7-10,12-14,33H,3-6,11,15H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide?
7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 546.42 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-N-[6-(hydroxyamino)-6-oxohexyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 87531492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).