(2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate

C37H50I4N2O5 — CID 170394548

IUPAC(2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCN1C(C)(C)CC(C(=O)Oc2ccccc2I)CC1(C)CCC(C)(C)C1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(C)(C)C)N1O
InChIInChI=1S/C37H50I4N2O5/c1-34(2,3)29-18-24(47-33(45)25-16-23(38)17-27(40)31(25)41)19-30(43(29)46)35(4,5)14-15-37(8)21-22(20-36(6,7)42(37)9)32(44)48-28-13-11-10-12-26(28)39/h10-13,16-17,22,24,29-30,46H,14-15,18-21H2,1-9H3
InChIKeyCZYCGMRKQYAGKA-UHFFFAOYSA-N
MW1110.43 g/mol
LogP10.19
Rot. Bonds8

About (2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate

(2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate (PubChem CID 170394548) has the molecular formula C37H50I4N2O5 and a molecular weight of 1110.43 g/mol. Its IUPAC name is (2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate
PubChem CID170394548
Molecular FormulaC37H50I4N2O5
Molecular Weight1110.43 g/mol
Exact Mass1109.99
IUPAC Name(2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate
SMILESCN1C(C)(C)CC(C(=O)Oc2ccccc2I)CC1(C)CCC(C)(C)C1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(C)(C)C)N1O
InChIInChI=1S/C37H50I4N2O5/c1-34(2,3)29-18-24(47-33(45)25-16-23(38)17-27(40)31(25)41)19-30(43(29)46)35(4,5)14-15-37(8)21-22(20-36(6,7)42(37)9)32(44)48-28-13-11-10-12-26(28)39/h10-13,16-17,22,24,29-30,46H,14-15,18-21H2,1-9H3
InChIKeyCZYCGMRKQYAGKA-UHFFFAOYSA-N
XLogP10.19
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.43
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate?
The IUPAC name of (2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate (CID 170394548) is (2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate.
What is the SMILES notation for (2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate?
The canonical SMILES for (2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate is CN1C(C)(C)CC(C(=O)Oc2ccccc2I)CC1(C)CCC(C)(C)C1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(C)(C)C)N1O.
What is the InChIKey of (2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate?
The InChIKey is CZYCGMRKQYAGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50I4N2O5/c1-34(2,3)29-18-24(47-33(45)25-16-23(38)17-27(40)31(25)41)19-30(43(29)46)35(4,5)14-15-37(8)21-22(20-36(6,7)42(37)9)32(44)48-28-13-11-10-12-26(28)39/h10-13,16-17,22,24,29-30,46H,14-15,18-21H2,1-9H3.
What are the key properties of (2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate?
(2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate has a molecular weight of 1110.43 g/mol, XLogP of 10.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl) 2-[3-[6-tert-butyl-1-hydroxy-4-(2,3,5-triiodobenzoyl)oxypiperidin-2-yl]-3-methylbutyl]-1,2,6,6-tetramethylpiperidine-4-carboxylate is sourced from PubChem (CID 170394548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).