5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione

C20H15N3O7 — CID 158655103

IUPAC5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione
SMILESCOc1cc2c(cn1)CC(=O)C(C#N)=C2O.COc1cc2c(cn1)CC(=O)OC2=O
InChIInChI=1S/C11H8N2O3.C9H7NO4/c1-16-10-3-7-6(5-13-10)2-9(14)8(4-12)11(7)15;1-13-7-3-6-5(4-10-7)2-8(11)14-9(6)12/h3,5,15H,2H2,1H3;3-4H,2H2,1H3
InChIKeyICAMPIMUGAIDKR-UHFFFAOYSA-N
MW409.35 g/mol
LogP1.34
Rot. Bonds2

About 5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione

5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione (PubChem CID 158655103) has the molecular formula C20H15N3O7 and a molecular weight of 409.35 g/mol. Its IUPAC name is 5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione
PubChem CID158655103
Molecular FormulaC20H15N3O7
Molecular Weight409.35 g/mol
Exact Mass409.09
IUPAC Name5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione
SMILESCOc1cc2c(cn1)CC(=O)C(C#N)=C2O.COc1cc2c(cn1)CC(=O)OC2=O
InChIInChI=1S/C11H8N2O3.C9H7NO4/c1-16-10-3-7-6(5-13-10)2-9(14)8(4-12)11(7)15;1-13-7-3-6-5(4-10-7)2-8(11)14-9(6)12/h3,5,15H,2H2,1H3;3-4H,2H2,1H3
InChIKeyICAMPIMUGAIDKR-UHFFFAOYSA-N
XLogP1.34
TPSA148.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione?
The IUPAC name of 5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione (CID 158655103) is 5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione.
What is the SMILES notation for 5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione?
The canonical SMILES for 5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione is COc1cc2c(cn1)CC(=O)C(C#N)=C2O.COc1cc2c(cn1)CC(=O)OC2=O.
What is the InChIKey of 5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione?
The InChIKey is ICAMPIMUGAIDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3.C9H7NO4/c1-16-10-3-7-6(5-13-10)2-9(14)8(4-12)11(7)15;1-13-7-3-6-5(4-10-7)2-8(11)14-9(6)12/h3,5,15H,2H2,1H3;3-4H,2H2,1H3.
What are the key properties of 5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione?
5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione has a molecular weight of 409.35 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione is sourced from PubChem (CID 158655103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).