N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide

C18H15N3O3 — CID 10308600

IUPACN-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
SMILESO=C(NO)c1ccc(CNC(=O)c2cc3ccccc3cn2)cc1
InChIInChI=1S/C18H15N3O3/c22-17(21-24)13-7-5-12(6-8-13)10-20-18(23)16-9-14-3-1-2-4-15(14)11-19-16/h1-9,11,24H,10H2,(H,20,23)(H,21,22)
InChIKeyRZZCNHPZQYCRFN-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.28
Rot. Bonds4

About N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide

N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide (PubChem CID 10308600) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
PubChem CID10308600
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC NameN-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
SMILESO=C(NO)c1ccc(CNC(=O)c2cc3ccccc3cn2)cc1
InChIInChI=1S/C18H15N3O3/c22-17(21-24)13-7-5-12(6-8-13)10-20-18(23)16-9-14-3-1-2-4-15(14)11-19-16/h1-9,11,24H,10H2,(H,20,23)(H,21,22)
InChIKeyRZZCNHPZQYCRFN-UHFFFAOYSA-N
XLogP2.28
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide (CID 10308600) is N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide is O=C(NO)c1ccc(CNC(=O)c2cc3ccccc3cn2)cc1.
What is the InChIKey of N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide?
The InChIKey is RZZCNHPZQYCRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-17(21-24)13-7-5-12(6-8-13)10-20-18(23)16-9-14-3-1-2-4-15(14)11-19-16/h1-9,11,24H,10H2,(H,20,23)(H,21,22).
What are the key properties of N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide?
N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide has a molecular weight of 321.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 10308600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).