N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide

C17H14N2O3 — CID 135408977

IUPACN-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2cn1
InChIInChI=1S/C17H14N2O3/c20-15-7-12-6-14(18-10-13(12)8-16(15)21)17(22)19-9-11-4-2-1-3-5-11/h1-8,10,20-21H,9H2,(H,19,22)
InChIKeyCYMDDJODSVMYBQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.58
Rot. Bonds3

About N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide

N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide (PubChem CID 135408977) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide
PubChem CID135408977
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC NameN-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2cn1
InChIInChI=1S/C17H14N2O3/c20-15-7-12-6-14(18-10-13(12)8-16(15)21)17(22)19-9-11-4-2-1-3-5-11/h1-8,10,20-21H,9H2,(H,19,22)
InChIKeyCYMDDJODSVMYBQ-UHFFFAOYSA-N
XLogP2.58
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(hydroxycarbamoyl)phenyl]methyl]isoquinoline-3-carboxamide
CID 10308600
N-benzyl-5-(benzylamino)pyrazine-2-carboxamide
CID 109279637
5-(aminomethyl)-N-benzylpyridine-2-carboxamide
CID 55230776
5-anilino-N-benzylpyridine-2-carboxamide
CID 109187879
N-benzyl-8-hydroxyquinoline-2-carboxamide
CID 46364206
N-benzyl-2H-triazole-4-carboxamide
CID 47334751
6-amino-N-benzylpyridine-2-carboxamide
CID 62240949
N-benzyl-6-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109340213
N-[[3-[(quinoxaline-2-carbonylamino)methyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 112799416
2-N-benzyl-6-N-(2-methylpropyl)pyridine-2,6-dicarboxamide
CID 109094402
N-benzyl-4-methylquinoline-2-carboxamide
CID 164678694
N-benzyl-4-(ethylamino)pyridine-2-carboxamide
CID 55042680

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide?
The IUPAC name of N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide (CID 135408977) is N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide.
What is the SMILES notation for N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide?
The canonical SMILES for N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide is O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2cn1.
What is the InChIKey of N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide?
The InChIKey is CYMDDJODSVMYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-15-7-12-6-14(18-10-13(12)8-16(15)21)17(22)19-9-11-4-2-1-3-5-11/h1-8,10,20-21H,9H2,(H,19,22).
What are the key properties of N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide?
N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide has a molecular weight of 294.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6,7-dihydroxyisoquinoline-3-carboxamide is sourced from PubChem (CID 135408977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).