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

C28H37N3O3 — CID 67185268

IUPAC3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(C)(CO)C(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1
InChIInChI=1S/C28H37N3O3/c1-28(2,19-32)27(34)30(18-20-7-4-3-5-8-20)13-14-31-24-11-12-25(31)17-23(16-24)21-9-6-10-22(15-21)26(29)33/h3-10,15,23-25,32H,11-14,16-19H2,1-2H3,(H2,29,33)
InChIKeyURRWYZNTQLRWLV-UHFFFAOYSA-N
MW463.62 g/mol
LogP3.54
Rot. Bonds9

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

3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67185268) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67185268
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(C)(CO)C(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1
InChIInChI=1S/C28H37N3O3/c1-28(2,19-32)27(34)30(18-20-7-4-3-5-8-20)13-14-31-24-11-12-25(31)17-23(16-24)21-9-6-10-22(15-21)26(29)33/h3-10,15,23-25,32H,11-14,16-19H2,1-2H3,(H2,29,33)
InChIKeyURRWYZNTQLRWLV-UHFFFAOYSA-N
XLogP3.54
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.54
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-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67185268) is 3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CC(C)(CO)C(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1.
What is the InChIKey of 3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is URRWYZNTQLRWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-28(2,19-32)27(34)30(18-20-7-4-3-5-8-20)13-14-31-24-11-12-25(31)17-23(16-24)21-9-6-10-22(15-21)26(29)33/h3-10,15,23-25,32H,11-14,16-19H2,1-2H3,(H2,29,33).
What are the key properties of 3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 463.62 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[benzyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67185268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).