[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol

C40H61N3O8 — CID 68614175

IUPAC[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol
SMILESCC(=O)OC1C(OC2C(c3ccccc3)C(OC3CC4CCC(C3OC(C)=O)N4C)C2c2ccccc2)CC2CCC1N2C.CCO.CCO.N
InChIInChI=1S/C36H46N2O6.2C2H6O.H3N/c1-21(39)41-33-27-17-15-25(37(27)3)19-29(33)43-35-31(23-11-7-5-8-12-23)36(32(35)24-13-9-6-10-14-24)44-30-20-26-16-18-28(38(26)4)34(30)42-22(2)40;2*1-2-3;/h5-14,25-36H,15-20H2,1-4H3;2*3H,2H2,1H3;1H3
InChIKeyOAJOMJRPSVOJDK-UHFFFAOYSA-N
MW711.94 g/mol
LogP4.83
Rot. Bonds8

About [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol

[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol (PubChem CID 68614175) has the molecular formula C40H61N3O8 and a molecular weight of 711.94 g/mol. Its IUPAC name is [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol.

Molecular Properties

Compound Name[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol
PubChem CID68614175
Molecular FormulaC40H61N3O8
Molecular Weight711.94 g/mol
Exact Mass711.45
IUPAC Name[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol
SMILESCC(=O)OC1C(OC2C(c3ccccc3)C(OC3CC4CCC(C3OC(C)=O)N4C)C2c2ccccc2)CC2CCC1N2C.CCO.CCO.N
InChIInChI=1S/C36H46N2O6.2C2H6O.H3N/c1-21(39)41-33-27-17-15-25(37(27)3)19-29(33)43-35-31(23-11-7-5-8-12-23)36(32(35)24-13-9-6-10-14-24)44-30-20-26-16-18-28(38(26)4)34(30)42-22(2)40;2*1-2-3;/h5-14,25-36H,15-20H2,1-4H3;2*3H,2H2,1H3;1H3
InChIKeyOAJOMJRPSVOJDK-UHFFFAOYSA-N
XLogP4.83
TPSA153.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.94
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol?
The IUPAC name of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol (CID 68614175) is [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol.
What is the SMILES notation for [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol?
The canonical SMILES for [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol is CC(=O)OC1C(OC2C(c3ccccc3)C(OC3CC4CCC(C3OC(C)=O)N4C)C2c2ccccc2)CC2CCC1N2C.CCO.CCO.N.
What is the InChIKey of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol?
The InChIKey is OAJOMJRPSVOJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O6.2C2H6O.H3N/c1-21(39)41-33-27-17-15-25(37(27)3)19-29(33)43-35-31(23-11-7-5-8-12-23)36(32(35)24-13-9-6-10-14-24)44-30-20-26-16-18-28(38(26)4)34(30)42-22(2)40;2*1-2-3;/h5-14,25-36H,15-20H2,1-4H3;2*3H,2H2,1H3;1H3.
What are the key properties of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol?
[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol has a molecular weight of 711.94 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;azane;ethanol is sourced from PubChem (CID 68614175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).