N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide

C16H19N3O4 — CID 164618589

IUPACN-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide
SMILESO=C(CCCCCONC(=O)c1nccc2ccccc12)NO
InChIInChI=1S/C16H19N3O4/c20-14(18-22)8-2-1-5-11-23-19-16(21)15-13-7-4-3-6-12(13)9-10-17-15/h3-4,6-7,9-10,22H,1-2,5,8,11H2,(H,18,20)(H,19,21)
InChIKeyBMUUUIGOTZRXBG-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.96
Rot. Bonds8

About N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide

N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide (PubChem CID 164618589) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide
PubChem CID164618589
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC NameN-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide
SMILESO=C(CCCCCONC(=O)c1nccc2ccccc12)NO
InChIInChI=1S/C16H19N3O4/c20-14(18-22)8-2-1-5-11-23-19-16(21)15-13-7-4-3-6-12(13)9-10-17-15/h3-4,6-7,9-10,22H,1-2,5,8,11H2,(H,18,20)(H,19,21)
InChIKeyBMUUUIGOTZRXBG-UHFFFAOYSA-N
XLogP1.96
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide?
The IUPAC name of N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide (CID 164618589) is N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide?
The canonical SMILES for N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide is O=C(CCCCCONC(=O)c1nccc2ccccc12)NO.
What is the InChIKey of N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide?
The InChIKey is BMUUUIGOTZRXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-14(18-22)8-2-1-5-11-23-19-16(21)15-13-7-4-3-6-12(13)9-10-17-15/h3-4,6-7,9-10,22H,1-2,5,8,11H2,(H,18,20)(H,19,21).
What are the key properties of N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide?
N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide has a molecular weight of 317.34 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxyamino)-6-oxohexoxy]isoquinoline-1-carboxamide is sourced from PubChem (CID 164618589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).