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

C27H43N3O3 — CID 155542107

IUPAC3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCCCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIInChI=1S/C27H43N3O3/c1-3-20(4-2)18-29(26(32)19-31)13-6-5-7-14-30-24-11-12-25(30)17-23(16-24)21-9-8-10-22(15-21)27(28)33/h8-10,15,20,23-25,31H,3-7,11-14,16-19H2,1-2H3,(H2,28,33)/t23?,24-,25+
InChIKeyBAJJIHKMLNYVEG-QILAJZQNSA-N
MW457.66 g/mol
LogP3.92
Rot. Bonds13

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

3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 155542107) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID155542107
Molecular FormulaC27H43N3O3
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC Name3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCCCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIInChI=1S/C27H43N3O3/c1-3-20(4-2)18-29(26(32)19-31)13-6-5-7-14-30-24-11-12-25(30)17-23(16-24)21-9-8-10-22(15-21)27(28)33/h8-10,15,20,23-25,31H,3-7,11-14,16-19H2,1-2H3,(H2,28,33)/t23?,24-,25+
InChIKeyBAJJIHKMLNYVEG-QILAJZQNSA-N
XLogP3.92
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 155542107) is 3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CCC(CC)CN(CCCCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)C(=O)CO.
What is the InChIKey of 3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is BAJJIHKMLNYVEG-QILAJZQNSA-N. The full InChI is InChI=1S/C27H43N3O3/c1-3-20(4-2)18-29(26(32)19-31)13-6-5-7-14-30-24-11-12-25(30)17-23(16-24)21-9-8-10-22(15-21)27(28)33/h8-10,15,20,23-25,31H,3-7,11-14,16-19H2,1-2H3,(H2,28,33)/t23?,24-,25+.
What are the key properties of 3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 457.66 g/mol, XLogP of 3.92, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[5-[2-ethylbutyl-(2-hydroxyacetyl)amino]pentyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 155542107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).