N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide

C18H17N3O3 — CID 10286523

IUPACN-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide
SMILESO=C(NO)c1ccc(CNC(=O)N2C=Cc3ccccc3C2)cc1
InChIInChI=1S/C18H17N3O3/c22-17(20-24)15-7-5-13(6-8-15)11-19-18(23)21-10-9-14-3-1-2-4-16(14)12-21/h1-10,24H,11-12H2,(H,19,23)(H,20,22)
InChIKeyLEJMQHAFYFUDSR-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.50
Rot. Bonds3

About N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide

N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide (PubChem CID 10286523) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide
PubChem CID10286523
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide
SMILESO=C(NO)c1ccc(CNC(=O)N2C=Cc3ccccc3C2)cc1
InChIInChI=1S/C18H17N3O3/c22-17(20-24)15-7-5-13(6-8-15)11-19-18(23)21-10-9-14-3-1-2-4-16(14)12-21/h1-10,24H,11-12H2,(H,19,23)(H,20,22)
InChIKeyLEJMQHAFYFUDSR-UHFFFAOYSA-N
XLogP2.50
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

[4-(hydroxycarbamoyl)phenyl]methylcarbamic acid
CID 87544855
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide
CID 167873169
N-[[4-(hydroxycarbamoyl)phenyl]methyl]naphthalene-1-carboxamide
CID 10125717
4-[(2-fluoroanilino)methyl]-N-hydroxybenzamide
CID 170564867
N-[[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]-2-(4-phenylphenyl)acetamide
CID 71583022
N-hydroxy-4-[(4-phenylpiperidin-1-yl)methyl]benzamide
CID 163366143
N-hydroxy-4-[(3-phenylbutanoylamino)methyl]benzamide
CID 11209167
N-benzyl-4-[[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]methyl]benzamide
CID 11268773
4-(benzamidomethyl)benzoic acid
CID 10879683
N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
CID 10308600
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3,4-dihydronaphthalene-2-carboxamide
CID 90131501
N-hydroxy-4-[(5-oxophenothiazin-10-yl)methyl]benzamide
CID 155536301

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide (CID 10286523) is N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide is O=C(NO)c1ccc(CNC(=O)N2C=Cc3ccccc3C2)cc1.
What is the InChIKey of N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide?
The InChIKey is LEJMQHAFYFUDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-17(20-24)15-7-5-13(6-8-15)11-19-18(23)21-10-9-14-3-1-2-4-16(14)12-21/h1-10,24H,11-12H2,(H,19,23)(H,20,22).
What are the key properties of N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide?
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 10286523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).