7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide

C16H12N2O3 — CID 135417010

IUPAC7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide
SMILESO=C(Nc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIInChI=1S/C16H12N2O3/c19-14-7-6-10-8-13(17-9-12(10)15(14)20)16(21)18-11-4-2-1-3-5-11/h1-9,19-20H,(H,18,21)
InChIKeyLRBIUVIHDLIKSO-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.90
Rot. Bonds2

About 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide

7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide (PubChem CID 135417010) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide.

Molecular Properties

Compound Name7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide
PubChem CID135417010
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide
SMILESO=C(Nc1ccccc1)c1cc2ccc(O)c(O)c2cn1
InChIInChI=1S/C16H12N2O3/c19-14-7-6-10-8-13(17-9-12(10)15(14)20)16(21)18-11-4-2-1-3-5-11/h1-9,19-20H,(H,18,21)
InChIKeyLRBIUVIHDLIKSO-UHFFFAOYSA-N
XLogP2.90
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.90
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'}

Analyze 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide?
The IUPAC name of 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide (CID 135417010) is 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide.
What is the SMILES notation for 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide?
The canonical SMILES for 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide is O=C(Nc1ccccc1)c1cc2ccc(O)c(O)c2cn1.
What is the InChIKey of 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide?
The InChIKey is LRBIUVIHDLIKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-14-7-6-10-8-13(17-9-12(10)15(14)20)16(21)18-11-4-2-1-3-5-11/h1-9,19-20H,(H,18,21).
What are the key properties of 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide?
7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide has a molecular weight of 280.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-N-phenylisoquinoline-3-carboxamide is sourced from PubChem (CID 135417010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).