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

C18H20IN3O2 — CID 166772159

IUPAC5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
SMILESCC(C)c1c(I)c2cc3cnn(C4CCCCO4)c3cc2c[n+]1[O-]
InChIInChI=1S/C18H20IN3O2/c1-11(2)18-17(19)14-7-12-9-20-22(16-5-3-4-6-24-16)15(12)8-13(14)10-21(18)23/h7-11,16H,3-6H2,1-2H3
InChIKeyNNTBTXSQVCDSPV-UHFFFAOYSA-N
MW437.28 g/mol
LogP4.25
Rot. Bonds2

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

5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium (PubChem CID 166772159) has the molecular formula C18H20IN3O2 and a molecular weight of 437.28 g/mol. Its IUPAC name is 5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium.

Molecular Properties

Compound Name5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
PubChem CID166772159
Molecular FormulaC18H20IN3O2
Molecular Weight437.28 g/mol
Exact Mass437.06
IUPAC Name5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium
SMILESCC(C)c1c(I)c2cc3cnn(C4CCCCO4)c3cc2c[n+]1[O-]
InChIInChI=1S/C18H20IN3O2/c1-11(2)18-17(19)14-7-12-9-20-22(16-5-3-4-6-24-16)15(12)8-13(14)10-21(18)23/h7-11,16H,3-6H2,1-2H3
InChIKeyNNTBTXSQVCDSPV-UHFFFAOYSA-N
XLogP4.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?
The IUPAC name of 5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium (CID 166772159) is 5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium.
What is the SMILES notation for 5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?
The canonical SMILES for 5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium is CC(C)c1c(I)c2cc3cnn(C4CCCCO4)c3cc2c[n+]1[O-].
What is the InChIKey of 5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?
The InChIKey is NNTBTXSQVCDSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN3O2/c1-11(2)18-17(19)14-7-12-9-20-22(16-5-3-4-6-24-16)15(12)8-13(14)10-21(18)23/h7-11,16H,3-6H2,1-2H3.
What are the key properties of 5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium?
5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium has a molecular weight of 437.28 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-(oxan-2-yl)-7-oxido-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-7-ium is sourced from PubChem (CID 166772159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).