methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate

C20H14N2O3 — CID 57455568

IUPACmethyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc2cc[nH]c(=O)c2c2cc(-c3cccnc3)ccc12
InChIInChI=1S/C20H14N2O3/c1-25-20(24)17-10-13-6-8-22-19(23)18(13)16-9-12(4-5-15(16)17)14-3-2-7-21-11-14/h2-11H,1H3,(H,22,23)
InChIKeyAUTVOIRJRWUKOZ-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.53
Rot. Bonds2

About methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate

methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate (PubChem CID 57455568) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate
PubChem CID57455568
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Namemethyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc2cc[nH]c(=O)c2c2cc(-c3cccnc3)ccc12
InChIInChI=1S/C20H14N2O3/c1-25-20(24)17-10-13-6-8-22-19(23)18(13)16-9-12(4-5-15(16)17)14-3-2-7-21-11-14/h2-11H,1H3,(H,22,23)
InChIKeyAUTVOIRJRWUKOZ-UHFFFAOYSA-N
XLogP3.53
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
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 methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate?
The IUPAC name of methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate (CID 57455568) is methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate?
The canonical SMILES for methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate is COC(=O)c1cc2cc[nH]c(=O)c2c2cc(-c3cccnc3)ccc12.
What is the InChIKey of methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate?
The InChIKey is AUTVOIRJRWUKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c1-25-20(24)17-10-13-6-8-22-19(23)18(13)16-9-12(4-5-15(16)17)14-3-2-7-21-11-14/h2-11H,1H3,(H,22,23).
What are the key properties of methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate?
methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-9-pyridin-3-yl-2H-benzo[h]isoquinoline-6-carboxylate is sourced from PubChem (CID 57455568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).