3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C27H35N3O3 — CID 24896361

IUPAC3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(C)(O)C(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1
InChIInChI=1S/C27H35N3O3/c1-27(2,33)26(32)29(18-19-7-4-3-5-8-19)13-14-30-23-11-12-24(30)17-22(16-23)20-9-6-10-21(15-20)25(28)31/h3-10,15,22-24,33H,11-14,16-18H2,1-2H3,(H2,28,31)
InChIKeyLSCXPOGFFFPXPX-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.30
Rot. Bonds8

About 3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 24896361) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID24896361
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(C)(O)C(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1
InChIInChI=1S/C27H35N3O3/c1-27(2,33)26(32)29(18-19-7-4-3-5-8-19)13-14-30-23-11-12-24(30)17-22(16-23)20-9-6-10-21(15-20)25(28)31/h3-10,15,22-24,33H,11-14,16-18H2,1-2H3,(H2,28,31)
InChIKeyLSCXPOGFFFPXPX-UHFFFAOYSA-N
XLogP3.30
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 24896361) is 3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CC(C)(O)C(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1.
What is the InChIKey of 3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is LSCXPOGFFFPXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-27(2,33)26(32)29(18-19-7-4-3-5-8-19)13-14-30-23-11-12-24(30)17-22(16-23)20-9-6-10-21(15-20)25(28)31/h3-10,15,22-24,33H,11-14,16-18H2,1-2H3,(H2,28,31).
What are the key properties of 3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 449.60 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 24896361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).