1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate

C26H48N2O4 — CID 121244511

IUPAC1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate
SMILESCC(C)C1CC(OC(=O)CCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C(C)C)N1
InChIInChI=1S/C26H48N2O4/c1-16(2)21-12-19(13-22(27-21)17(3)4)31-23(29)10-11-24(30)32-20-14-25(7,8)28-26(9,15-20)18(5)6/h16-22,27-28H,10-15H2,1-9H3
InChIKeyLOTOSZIPJQMSAM-UHFFFAOYSA-N
MW452.68 g/mol
LogP4.60
Rot. Bonds8

About 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate

1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate (PubChem CID 121244511) has the molecular formula C26H48N2O4 and a molecular weight of 452.68 g/mol. Its IUPAC name is 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate.

Molecular Properties

Compound Name1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate
PubChem CID121244511
Molecular FormulaC26H48N2O4
Molecular Weight452.68 g/mol
Exact Mass452.36
IUPAC Name1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate
SMILESCC(C)C1CC(OC(=O)CCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C(C)C)N1
InChIInChI=1S/C26H48N2O4/c1-16(2)21-12-19(13-22(27-21)17(3)4)31-23(29)10-11-24(30)32-20-14-25(7,8)28-26(9,15-20)18(5)6/h16-22,27-28H,10-15H2,1-9H3
InChIKeyLOTOSZIPJQMSAM-UHFFFAOYSA-N
XLogP4.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate?
The IUPAC name of 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate (CID 121244511) is 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate.
What is the SMILES notation for 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate?
The canonical SMILES for 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate is CC(C)C1CC(OC(=O)CCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C(C)C)N1.
What is the InChIKey of 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate?
The InChIKey is LOTOSZIPJQMSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O4/c1-16(2)21-12-19(13-22(27-21)17(3)4)31-23(29)10-11-24(30)32-20-14-25(7,8)28-26(9,15-20)18(5)6/h16-22,27-28H,10-15H2,1-9H3.
What are the key properties of 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate?
1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate has a molecular weight of 452.68 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate is sourced from PubChem (CID 121244511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).