5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate

C19H12N3O2- — CID 171664069

IUPAC5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate
SMILESNc1ccc(-c2cc3cc(C(=O)[O-])ccc3c3cnccc23)cn1
InChIInChI=1S/C19H13N3O2/c20-18-4-2-12(9-22-18)16-8-13-7-11(19(23)24)1-3-14(13)17-10-21-6-5-15(16)17/h1-10H,(H2,20,22)(H,23,24)/p-1
InChIKeyQUZDLEPWIFVSJR-UHFFFAOYSA-M
MW314.32 g/mol
LogP2.40
Rot. Bonds2

About 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate

5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate (PubChem CID 171664069) has the molecular formula C19H12N3O2- and a molecular weight of 314.32 g/mol. Its IUPAC name is 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Name5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate
PubChem CID171664069
Molecular FormulaC19H12N3O2-
Molecular Weight314.32 g/mol
Exact Mass314.09
IUPAC Name5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate
SMILESNc1ccc(-c2cc3cc(C(=O)[O-])ccc3c3cnccc23)cn1
InChIInChI=1S/C19H13N3O2/c20-18-4-2-12(9-22-18)16-8-13-7-11(19(23)24)1-3-14(13)17-10-21-6-5-15(16)17/h1-10H,(H2,20,22)(H,23,24)/p-1
InChIKeyQUZDLEPWIFVSJR-UHFFFAOYSA-M
XLogP2.40
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate?
The IUPAC name of 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate (CID 171664069) is 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate is Nc1ccc(-c2cc3cc(C(=O)[O-])ccc3c3cnccc23)cn1.
What is the InChIKey of 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate?
The InChIKey is QUZDLEPWIFVSJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13N3O2/c20-18-4-2-12(9-22-18)16-8-13-7-11(19(23)24)1-3-14(13)17-10-21-6-5-15(16)17/h1-10H,(H2,20,22)(H,23,24)/p-1.
What are the key properties of 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate?
5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-3-pyridinyl)benzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 171664069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).