N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide

C16H21N5O — CID 138382048

IUPACN-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide
SMILESO=C(Cn1nc2ccccc2n1)N[C@H]1CCCN2CCC[C@@H]12
InChIInChI=1S/C16H21N5O/c22-16(11-21-18-12-5-1-2-6-13(12)19-21)17-14-7-3-9-20-10-4-8-15(14)20/h1-2,5-6,14-15H,3-4,7-11H2,(H,17,22)/t14-,15-/m0/s1
InChIKeyHZGOMDBQBYLLCF-GJZGRUSLSA-N
MW299.38 g/mol
LogP1.17
Rot. Bonds3

About N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide

N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide (PubChem CID 138382048) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide
PubChem CID138382048
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide
SMILESO=C(Cn1nc2ccccc2n1)N[C@H]1CCCN2CCC[C@@H]12
InChIInChI=1S/C16H21N5O/c22-16(11-21-18-12-5-1-2-6-13(12)19-21)17-14-7-3-9-20-10-4-8-15(14)20/h1-2,5-6,14-15H,3-4,7-11H2,(H,17,22)/t14-,15-/m0/s1
InChIKeyHZGOMDBQBYLLCF-GJZGRUSLSA-N
XLogP1.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide?
The IUPAC name of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide (CID 138382048) is N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide.
What is the SMILES notation for N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide?
The canonical SMILES for N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide is O=C(Cn1nc2ccccc2n1)N[C@H]1CCCN2CCC[C@@H]12.
What is the InChIKey of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide?
The InChIKey is HZGOMDBQBYLLCF-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21N5O/c22-16(11-21-18-12-5-1-2-6-13(12)19-21)17-14-7-3-9-20-10-4-8-15(14)20/h1-2,5-6,14-15H,3-4,7-11H2,(H,17,22)/t14-,15-/m0/s1.
What are the key properties of N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide?
N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide has a molecular weight of 299.38 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-2-(benzotriazol-2-yl)acetamide is sourced from PubChem (CID 138382048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).