3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C25H31N3O3 — CID 67183680

IUPAC3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(Cc2ccccc2)C(=O)CO)c1
InChIInChI=1S/C25H31N3O3/c26-25(31)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)28(22)12-11-27(24(30)17-29)16-18-5-2-1-3-6-18/h1-8,13,21-23,29H,9-12,14-17H2,(H2,26,31)/t21?,22-,23+
InChIKeySTDMCEZUUGMHAQ-NOTZXAQLSA-N
MW421.54 g/mol
LogP2.52
Rot. Bonds8

About 3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183680) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67183680
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(Cc2ccccc2)C(=O)CO)c1
InChIInChI=1S/C25H31N3O3/c26-25(31)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)28(22)12-11-27(24(30)17-29)16-18-5-2-1-3-6-18/h1-8,13,21-23,29H,9-12,14-17H2,(H2,26,31)/t21?,22-,23+
InChIKeySTDMCEZUUGMHAQ-NOTZXAQLSA-N
XLogP2.52
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183680) is 3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(Cc2ccccc2)C(=O)CO)c1.
What is the InChIKey of 3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is STDMCEZUUGMHAQ-NOTZXAQLSA-N. The full InChI is InChI=1S/C25H31N3O3/c26-25(31)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)28(22)12-11-27(24(30)17-29)16-18-5-2-1-3-6-18/h1-8,13,21-23,29H,9-12,14-17H2,(H2,26,31)/t21?,22-,23+.
What are the key properties of 3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 421.54 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[benzyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).