[1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate

C60H86N4O4 — CID 10033774

IUPAC[1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate
SMILESCN(CCCCCCCCN(C)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C60H86N4O4/c1-61(43-25-7-9-27-45-63-47-37-55(38-48-63)67-59(65)57(51-29-15-11-16-30-51)52-31-17-12-18-32-52)41-23-5-3-4-6-24-42-62(2)44-26-8-10-28-46-64-49-39-56(40-50-64)68-60(66)58(53-33-19-13-20-34-53)54-35-21-14-22-36-54/h11-22,29-36,55-58H,3-10,23-28,37-50H2,1-2H3
InChIKeyYYSVGDFPWCNCAT-UHFFFAOYSA-N
MW927.37 g/mol
LogP11.99
Rot. Bonds31

About [1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate

[1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate (PubChem CID 10033774) has the molecular formula C60H86N4O4 and a molecular weight of 927.37 g/mol. Its IUPAC name is [1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate
PubChem CID10033774
Molecular FormulaC60H86N4O4
Molecular Weight927.37 g/mol
Exact Mass926.66
IUPAC Name[1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate
SMILESCN(CCCCCCCCN(C)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C60H86N4O4/c1-61(43-25-7-9-27-45-63-47-37-55(38-48-63)67-59(65)57(51-29-15-11-16-30-51)52-31-17-12-18-32-52)41-23-5-3-4-6-24-42-62(2)44-26-8-10-28-46-64-49-39-56(40-50-64)68-60(66)58(53-33-19-13-20-34-53)54-35-21-14-22-36-54/h11-22,29-36,55-58H,3-10,23-28,37-50H2,1-2H3
InChIKeyYYSVGDFPWCNCAT-UHFFFAOYSA-N
XLogP11.99
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.37
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate?
The IUPAC name of [1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate (CID 10033774) is [1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate.
What is the SMILES notation for [1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate?
The canonical SMILES for [1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate is CN(CCCCCCCCN(C)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1)CCCCCCN1CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate?
The InChIKey is YYSVGDFPWCNCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86N4O4/c1-61(43-25-7-9-27-45-63-47-37-55(38-48-63)67-59(65)57(51-29-15-11-16-30-51)52-31-17-12-18-32-52)41-23-5-3-4-6-24-42-62(2)44-26-8-10-28-46-64-49-39-56(40-50-64)68-60(66)58(53-33-19-13-20-34-53)54-35-21-14-22-36-54/h11-22,29-36,55-58H,3-10,23-28,37-50H2,1-2H3.
What are the key properties of [1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate?
[1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate has a molecular weight of 927.37 g/mol, XLogP of 11.99, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[8-[6-[4-(2,2-diphenylacetyl)oxypiperidin-1-yl]hexyl-methylamino]octyl-methylamino]hexyl]piperidin-4-yl] 2,2-diphenylacetate is sourced from PubChem (CID 10033774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).