[2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate

C22H29I4NO5 — CID 170392981

IUPAC[2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate
SMILESCN1C(C)(C)CC(OCC(COC(=O)c2cc(I)cc(I)c2I)OC(=O)CI)CC1(C)C
InChIInChI=1S/C22H29I4NO5/c1-21(2)8-14(9-22(3,4)27(21)5)30-11-15(32-18(28)10-23)12-31-20(29)16-6-13(24)7-17(25)19(16)26/h6-7,14-15H,8-12H2,1-5H3
InChIKeyFDLOLNRDGXYZGM-UHFFFAOYSA-N
MW895.09 g/mol
LogP5.67
Rot. Bonds8

About [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate

[2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate (PubChem CID 170392981) has the molecular formula C22H29I4NO5 and a molecular weight of 895.09 g/mol. Its IUPAC name is [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name[2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate
PubChem CID170392981
Molecular FormulaC22H29I4NO5
Molecular Weight895.09 g/mol
Exact Mass894.82
IUPAC Name[2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate
SMILESCN1C(C)(C)CC(OCC(COC(=O)c2cc(I)cc(I)c2I)OC(=O)CI)CC1(C)C
InChIInChI=1S/C22H29I4NO5/c1-21(2)8-14(9-22(3,4)27(21)5)30-11-15(32-18(28)10-23)12-31-20(29)16-6-13(24)7-17(25)19(16)26/h6-7,14-15H,8-12H2,1-5H3
InChIKeyFDLOLNRDGXYZGM-UHFFFAOYSA-N
XLogP5.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.09
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate?
The IUPAC name of [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate (CID 170392981) is [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate.
What is the SMILES notation for [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate?
The canonical SMILES for [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate is CN1C(C)(C)CC(OCC(COC(=O)c2cc(I)cc(I)c2I)OC(=O)CI)CC1(C)C.
What is the InChIKey of [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate?
The InChIKey is FDLOLNRDGXYZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29I4NO5/c1-21(2)8-14(9-22(3,4)27(21)5)30-11-15(32-18(28)10-23)12-31-20(29)16-6-13(24)7-17(25)19(16)26/h6-7,14-15H,8-12H2,1-5H3.
What are the key properties of [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate?
[2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate has a molecular weight of 895.09 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoacetyl)oxy-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxypropyl] 2,3,5-triiodobenzoate is sourced from PubChem (CID 170392981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).