tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate

C50H90N4O8 — CID 121247845

IUPACtetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate
SMILESCC(C)C1CC(OC(=O)CC(C(=O)OC2CC(C(C)C)NC(C(C)C)C2)(C(=O)OC2CC(C(C)C)NC(C(C)C)C2)C(=O)OC2CC(C(C)C)NC(C(C)C)C2)CC(C(C)C)N1
InChIInChI=1S/C50H90N4O8/c1-26(2)38-17-34(18-39(51-38)27(3)4)59-46(55)25-50(47(56)60-35-19-40(28(5)6)52-41(20-35)29(7)8,48(57)61-36-21-42(30(9)10)53-43(22-36)31(11)12)49(58)62-37-23-44(32(13)14)54-45(24-37)33(15)16/h26-45,51-54H,17-25H2,1-16H3
InChIKeyPEQPHOWGZSSQOC-UHFFFAOYSA-N
MW875.29 g/mol
LogP7.74
Rot. Bonds17

About tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate

tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate (PubChem CID 121247845) has the molecular formula C50H90N4O8 and a molecular weight of 875.29 g/mol. Its IUPAC name is tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate.

Molecular Properties

Compound Nametetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate
PubChem CID121247845
Molecular FormulaC50H90N4O8
Molecular Weight875.29 g/mol
Exact Mass874.68
IUPAC Nametetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate
SMILESCC(C)C1CC(OC(=O)CC(C(=O)OC2CC(C(C)C)NC(C(C)C)C2)(C(=O)OC2CC(C(C)C)NC(C(C)C)C2)C(=O)OC2CC(C(C)C)NC(C(C)C)C2)CC(C(C)C)N1
InChIInChI=1S/C50H90N4O8/c1-26(2)38-17-34(18-39(51-38)27(3)4)59-46(55)25-50(47(56)60-35-19-40(28(5)6)52-41(20-35)29(7)8,48(57)61-36-21-42(30(9)10)53-43(22-36)31(11)12)49(58)62-37-23-44(32(13)14)54-45(24-37)33(15)16/h26-45,51-54H,17-25H2,1-16H3
InChIKeyPEQPHOWGZSSQOC-UHFFFAOYSA-N
XLogP7.74
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.29
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate?
The IUPAC name of tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate (CID 121247845) is tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate.
What is the SMILES notation for tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate?
The canonical SMILES for tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate is CC(C)C1CC(OC(=O)CC(C(=O)OC2CC(C(C)C)NC(C(C)C)C2)(C(=O)OC2CC(C(C)C)NC(C(C)C)C2)C(=O)OC2CC(C(C)C)NC(C(C)C)C2)CC(C(C)C)N1.
What is the InChIKey of tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate?
The InChIKey is PEQPHOWGZSSQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90N4O8/c1-26(2)38-17-34(18-39(51-38)27(3)4)59-46(55)25-50(47(56)60-35-19-40(28(5)6)52-41(20-35)29(7)8,48(57)61-36-21-42(30(9)10)53-43(22-36)31(11)12)49(58)62-37-23-44(32(13)14)54-45(24-37)33(15)16/h26-45,51-54H,17-25H2,1-16H3.
What are the key properties of tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate?
tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate has a molecular weight of 875.29 g/mol, XLogP of 7.74, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[2,6-di(propan-2-yl)piperidin-4-yl] ethane-1,1,1,2-tetracarboxylate is sourced from PubChem (CID 121247845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).