1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate

C37H59N3O8 — CID 122697085

IUPAC1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate
SMILESCN1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC1(C)C
InChIInChI=1S/C37H59N3O8/c1-32(2)17-26(18-33(3,4)38(32)13)46-29(41)23-14-24(30(42)47-27-19-34(5,6)39(44)35(7,8)20-27)16-25(15-23)31(43)48-28-21-36(9,10)40(45)37(11,12)22-28/h14-16,26-28,44-45H,17-22H2,1-13H3
InChIKeyDJDCJZCGCJKHCD-UHFFFAOYSA-N
MW673.89 g/mol
LogP6.63
Rot. Bonds6

About 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate

1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate (PubChem CID 122697085) has the molecular formula C37H59N3O8 and a molecular weight of 673.89 g/mol. Its IUPAC name is 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate
PubChem CID122697085
Molecular FormulaC37H59N3O8
Molecular Weight673.89 g/mol
Exact Mass673.43
IUPAC Name1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate
SMILESCN1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC1(C)C
InChIInChI=1S/C37H59N3O8/c1-32(2)17-26(18-33(3,4)38(32)13)46-29(41)23-14-24(30(42)47-27-19-34(5,6)39(44)35(7,8)20-27)16-25(15-23)31(43)48-28-21-36(9,10)40(45)37(11,12)22-28/h14-16,26-28,44-45H,17-22H2,1-13H3
InChIKeyDJDCJZCGCJKHCD-UHFFFAOYSA-N
XLogP6.63
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.89
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

6-O-methyl 2-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) naphthalene-2,6-dicarboxylate
CID 145333546
10-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) decanedioate
CID 59915332
(1,2,2,6,6-pentamethylpiperidin-4-yl) 5-fluoro-2-iodobenzoate
CID 170392995
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-fluoro-5-iodobenzoate
CID 170392992
5-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 70231600
(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[[3-[bis[2-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl]carbamoyl]benzoyl]-[2-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyethyl]amino]acetate
CID 54392170
CID 140598437
CID 140598437
[4-[4-(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl)oxycarbonylbenzoyl]oxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-1-yl]oxidanium
CID 163784272
4-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-ethylbutanedioate
CID 118137042
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) tridecanedioate
CID 162454117
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) hexanedioate
CID 57039687

Frequently Asked Questions

What is the IUPAC name of 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate?
The IUPAC name of 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate (CID 122697085) is 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate is CN1C(C)(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)cc(C(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC1(C)C.
What is the InChIKey of 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate?
The InChIKey is DJDCJZCGCJKHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N3O8/c1-32(2)17-26(18-33(3,4)38(32)13)46-29(41)23-14-24(30(42)47-27-19-34(5,6)39(44)35(7,8)20-27)16-25(15-23)31(43)48-28-21-36(9,10)40(45)37(11,12)22-28/h14-16,26-28,44-45H,17-22H2,1-13H3.
What are the key properties of 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate?
1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate has a molecular weight of 673.89 g/mol, XLogP of 6.63, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,3-O-bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 5-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 122697085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).