tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate

C46H71N3O9 — CID 121248087

IUPACtris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate
SMILESCC(C)C1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C(C)C)C3)c3cc(C(=O)OC4CC(C)(C)N(O)C(C)(C(C)C)C4)ccc3c2)CC(C)(C)N1O
InChIInChI=1S/C46H71N3O9/c1-27(2)44(13)24-33(21-41(7,8)47(44)53)56-38(50)31-17-16-30-18-32(39(51)57-34-22-42(9,10)48(54)45(14,25-34)28(3)4)20-37(36(30)19-31)40(52)58-35-23-43(11,12)49(55)46(15,26-35)29(5)6/h16-20,27-29,33-35,53-55H,21-26H2,1-15H3
InChIKeyXIMJBJNYNLRIJK-UHFFFAOYSA-N
MW810.09 g/mol
LogP9.45
Rot. Bonds9

About tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate

tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate (PubChem CID 121248087) has the molecular formula C46H71N3O9 and a molecular weight of 810.09 g/mol. Its IUPAC name is tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate.

Molecular Properties

Compound Nametris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate
PubChem CID121248087
Molecular FormulaC46H71N3O9
Molecular Weight810.09 g/mol
Exact Mass809.52
IUPAC Nametris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate
SMILESCC(C)C1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C(C)C)C3)c3cc(C(=O)OC4CC(C)(C)N(O)C(C)(C(C)C)C4)ccc3c2)CC(C)(C)N1O
InChIInChI=1S/C46H71N3O9/c1-27(2)44(13)24-33(21-41(7,8)47(44)53)56-38(50)31-17-16-30-18-32(39(51)57-34-22-42(9,10)48(54)45(14,25-34)28(3)4)20-37(36(30)19-31)40(52)58-35-23-43(11,12)49(55)46(15,26-35)29(5)6/h16-20,27-29,33-35,53-55H,21-26H2,1-15H3
InChIKeyXIMJBJNYNLRIJK-UHFFFAOYSA-N
XLogP9.45
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.09
LogP ≤ 59.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate?
The IUPAC name of tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate (CID 121248087) is tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate.
What is the SMILES notation for tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate?
The canonical SMILES for tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate is CC(C)C1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)N(O)C(C)(C(C)C)C3)c3cc(C(=O)OC4CC(C)(C)N(O)C(C)(C(C)C)C4)ccc3c2)CC(C)(C)N1O.
What is the InChIKey of tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate?
The InChIKey is XIMJBJNYNLRIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H71N3O9/c1-27(2)44(13)24-33(21-41(7,8)47(44)53)56-38(50)31-17-16-30-18-32(39(51)57-34-22-42(9,10)48(54)45(14,25-34)28(3)4)20-37(36(30)19-31)40(52)58-35-23-43(11,12)49(55)46(15,26-35)29(5)6/h16-20,27-29,33-35,53-55H,21-26H2,1-15H3.
What are the key properties of tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate?
tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate has a molecular weight of 810.09 g/mol, XLogP of 9.45, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) naphthalene-1,3,7-tricarboxylate is sourced from PubChem (CID 121248087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).