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

C28H37N3O3 — CID 67183812

IUPAC3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(C)(O)C(=O)N(CCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1
InChIInChI=1S/C28H37N3O3/c1-28(2,34)27(33)30(19-20-8-4-3-5-9-20)14-7-15-31-24-12-13-25(31)18-23(17-24)21-10-6-11-22(16-21)26(29)32/h3-6,8-11,16,23-25,34H,7,12-15,17-19H2,1-2H3,(H2,29,32)/t23?,24-,25+
InChIKeyZTECIZCLAGOLDP-QILAJZQNSA-N
MW463.62 g/mol
LogP3.69
Rot. Bonds9

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

3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183812) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67183812
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCC(C)(O)C(=O)N(CCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1
InChIInChI=1S/C28H37N3O3/c1-28(2,34)27(33)30(19-20-8-4-3-5-9-20)14-7-15-31-24-12-13-25(31)18-23(17-24)21-10-6-11-22(16-21)26(29)32/h3-6,8-11,16,23-25,34H,7,12-15,17-19H2,1-2H3,(H2,29,32)/t23?,24-,25+
InChIKeyZTECIZCLAGOLDP-QILAJZQNSA-N
XLogP3.69
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 ≤ 53.69
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-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183812) is 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CC(C)(O)C(=O)N(CCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1.
What is the InChIKey of 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is ZTECIZCLAGOLDP-QILAJZQNSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-28(2,34)27(33)30(19-20-8-4-3-5-9-20)14-7-15-31-24-12-13-25(31)18-23(17-24)21-10-6-11-22(16-21)26(29)32/h3-6,8-11,16,23-25,34H,7,12-15,17-19H2,1-2H3,(H2,29,32)/t23?,24-,25+.
What are the key properties of 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 463.62 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).