5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium

C24H26N4O3 — CID 166772105

IUPAC5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
SMILESCOc1cc(-c2c(C(C)C)[n+]([O-])cc3cc4c(cnn4C4CCCCO4)cc23)ccn1
InChIInChI=1S/C24H26N4O3/c1-15(2)24-23(16-7-8-25-21(12-16)30-3)19-10-17-13-26-28(22-6-4-5-9-31-22)20(17)11-18(19)14-27(24)29/h7-8,10-15,22H,4-6,9H2,1-3H3
InChIKeyJFUBFIYZOCOZGG-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.72
Rot. Bonds4

About 5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium

5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium (PubChem CID 166772105) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium.

Molecular Properties

Compound Name5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
PubChem CID166772105
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
SMILESCOc1cc(-c2c(C(C)C)[n+]([O-])cc3cc4c(cnn4C4CCCCO4)cc23)ccn1
InChIInChI=1S/C24H26N4O3/c1-15(2)24-23(16-7-8-25-21(12-16)30-3)19-10-17-13-26-28(22-6-4-5-9-31-22)20(17)11-18(19)14-27(24)29/h7-8,10-15,22H,4-6,9H2,1-3H3
InChIKeyJFUBFIYZOCOZGG-UHFFFAOYSA-N
XLogP4.72
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?
The IUPAC name of 5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium (CID 166772105) is 5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium.
What is the SMILES notation for 5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?
The canonical SMILES for 5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium is COc1cc(-c2c(C(C)C)[n+]([O-])cc3cc4c(cnn4C4CCCCO4)cc23)ccn1.
What is the InChIKey of 5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?
The InChIKey is JFUBFIYZOCOZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15(2)24-23(16-7-8-25-21(12-16)30-3)19-10-17-13-26-28(22-6-4-5-9-31-22)20(17)11-18(19)14-27(24)29/h7-8,10-15,22H,4-6,9H2,1-3H3.
What are the key properties of 5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?
5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium has a molecular weight of 418.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-4-pyridinyl)-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium is sourced from PubChem (CID 166772105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).