5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one

C22H23IN2O7 — CID 166131599

IUPAC5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one
SMILESCC1(I)OC(=O)c2c(OCC3COCCN3C(=O)c3cccnc3CCO)cccc2O1
InChIInChI=1S/C22H23IN2O7/c1-22(23)31-18-6-2-5-17(19(18)21(28)32-22)30-13-14-12-29-11-9-25(14)20(27)15-4-3-8-24-16(15)7-10-26/h2-6,8,14,26H,7,9-13H2,1H3
InChIKeyJLMWAAHQHNPPLH-UHFFFAOYSA-N
MW554.34 g/mol
LogP2.19
Rot. Bonds6

About 5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one

5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one (PubChem CID 166131599) has the molecular formula C22H23IN2O7 and a molecular weight of 554.34 g/mol. Its IUPAC name is 5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one
PubChem CID166131599
Molecular FormulaC22H23IN2O7
Molecular Weight554.34 g/mol
Exact Mass554.05
IUPAC Name5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one
SMILESCC1(I)OC(=O)c2c(OCC3COCCN3C(=O)c3cccnc3CCO)cccc2O1
InChIInChI=1S/C22H23IN2O7/c1-22(23)31-18-6-2-5-17(19(18)21(28)32-22)30-13-14-12-29-11-9-25(14)20(27)15-4-3-8-24-16(15)7-10-26/h2-6,8,14,26H,7,9-13H2,1H3
InChIKeyJLMWAAHQHNPPLH-UHFFFAOYSA-N
XLogP2.19
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one?
The IUPAC name of 5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one (CID 166131599) is 5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one?
The canonical SMILES for 5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one is CC1(I)OC(=O)c2c(OCC3COCCN3C(=O)c3cccnc3CCO)cccc2O1.
What is the InChIKey of 5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one?
The InChIKey is JLMWAAHQHNPPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN2O7/c1-22(23)31-18-6-2-5-17(19(18)21(28)32-22)30-13-14-12-29-11-9-25(14)20(27)15-4-3-8-24-16(15)7-10-26/h2-6,8,14,26H,7,9-13H2,1H3.
What are the key properties of 5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one?
5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one has a molecular weight of 554.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]-2-iodo-2-methyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 166131599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).