1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide

C23H25N3O5 — CID 131953861

IUPAC1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(CCCCC(=O)NO)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-31-17-11-9-16(10-12-17)14-24-23(29)19-15-26(13-5-4-8-21(27)25-30)20-7-3-2-6-18(20)22(19)28/h2-3,6-7,9-12,15,30H,4-5,8,13-14H2,1H3,(H,24,29)(H,25,27)
InChIKeyMGSWWLRRHNTTGB-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.62
Rot. Bonds9

About 1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide

1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide (PubChem CID 131953861) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
PubChem CID131953861
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(CCCCC(=O)NO)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-31-17-11-9-16(10-12-17)14-24-23(29)19-15-26(13-5-4-8-21(27)25-30)20-7-3-2-6-18(20)22(19)28/h2-3,6-7,9-12,15,30H,4-5,8,13-14H2,1H3,(H,24,29)(H,25,27)
InChIKeyMGSWWLRRHNTTGB-UHFFFAOYSA-N
XLogP2.62
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide (CID 131953861) is 1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide is COc1ccc(CNC(=O)c2cn(CCCCC(=O)NO)c3ccccc3c2=O)cc1.
What is the InChIKey of 1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is MGSWWLRRHNTTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-31-17-11-9-16(10-12-17)14-24-23(29)19-15-26(13-5-4-8-21(27)25-30)20-7-3-2-6-18(20)22(19)28/h2-3,6-7,9-12,15,30H,4-5,8,13-14H2,1H3,(H,24,29)(H,25,27).
What are the key properties of 1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide?
1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxyamino)-5-oxopentyl]-N-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 131953861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).