3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C25H39N3O3 — CID 143770530

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

3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 143770530) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• PubChem CID: 143770530
• Molecular Formula: C25H39N3O3
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.30
• IUPAC Name: 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• SMILES: CC(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC(C)(C)N(C)C(=O)CO
• InChI: InChI=1S/C25H39N3O3/c1-17(15-25(2,3)27(4)23(30)16-29)10-11-28-21-8-9-22(28)14-20(13-21)18-6-5-7-19(12-18)24(26)31/h5-7,12,17,20-22,29H,8-11,13-16H2,1-4H3,(H2,26,31)/t17?,20?,21-,22+
• InChIKey: NONJGKVCELJCQS-DGRCWTBNSA-N
• XLogP: 3.14
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The IUPAC name of 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 143770530) is 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

What is the SMILES notation for 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The canonical SMILES for 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CC(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC(C)(C)N(C)C(=O)CO.

What is the InChIKey of 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The InChIKey is NONJGKVCELJCQS-DGRCWTBNSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-17(15-25(2,3)27(4)23(30)16-29)10-11-28-21-8-9-22(28)14-20(13-21)18-6-5-7-19(12-18)24(26)31/h5-7,12,17,20-22,29H,8-11,13-16H2,1-4H3,(H2,26,31)/t17?,20?,21-,22+.

What are the key properties of 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 429.61 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,5S)-8-[5-[(2-hydroxyacetyl)-methylamino]-3,5-dimethylhexyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 143770530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).