5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate

C19H11N2O2- — CID 171664067

IUPAC5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc(-c1ccncc1)c1ccncc12
InChIInChI=1S/C19H12N2O2/c22-19(23)13-1-2-15-14(9-13)10-17(12-3-6-20-7-4-12)16-5-8-21-11-18(15)16/h1-11H,(H,22,23)/p-1
InChIKeyIMIGGKILBXMUBE-UHFFFAOYSA-M
MW299.31 g/mol
LogP2.81
Rot. Bonds2

About 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate

5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate (PubChem CID 171664067) has the molecular formula C19H11N2O2- and a molecular weight of 299.31 g/mol. Its IUPAC name is 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Name5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
PubChem CID171664067
Molecular FormulaC19H11N2O2-
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Name5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc(-c1ccncc1)c1ccncc12
InChIInChI=1S/C19H12N2O2/c22-19(23)13-1-2-15-14(9-13)10-17(12-3-6-20-7-4-12)16-5-8-21-11-18(15)16/h1-11H,(H,22,23)/p-1
InChIKeyIMIGGKILBXMUBE-UHFFFAOYSA-M
XLogP2.81
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate?
The IUPAC name of 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate (CID 171664067) is 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate is O=C([O-])c1ccc2c(c1)cc(-c1ccncc1)c1ccncc12.
What is the InChIKey of 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate?
The InChIKey is IMIGGKILBXMUBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12N2O2/c22-19(23)13-1-2-15-14(9-13)10-17(12-3-6-20-7-4-12)16-5-8-21-11-18(15)16/h1-11H,(H,22,23)/p-1.
What are the key properties of 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate?
5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate has a molecular weight of 299.31 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-ylbenzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 171664067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).