[(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate

C29H26N4O6 — CID 98048221

IUPAC[(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)CCN2CC(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H26N4O6/c30-32-31-24-25-22(37-27(34)19-10-4-1-5-11-19)16-17-33(25)18-23(38-28(35)20-12-6-2-7-13-20)26(24)39-29(36)21-14-8-3-9-15-21/h1-15,22-26H,16-18H2/t22-,23?,24+,25+,26+/m0/s1
InChIKeyGLDFNAWCGBRXCE-RHJYWKKISA-N
MW526.55 g/mol
LogP4.43
Rot. Bonds7

About [(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate

[(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate (PubChem CID 98048221) has the molecular formula C29H26N4O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is [(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate.

Molecular Properties

Compound Name[(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
PubChem CID98048221
Molecular FormulaC29H26N4O6
Molecular Weight526.55 g/mol
Exact Mass526.19
IUPAC Name[(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)CCN2CC(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H26N4O6/c30-32-31-24-25-22(37-27(34)19-10-4-1-5-11-19)16-17-33(25)18-23(38-28(35)20-12-6-2-7-13-20)26(24)39-29(36)21-14-8-3-9-15-21/h1-15,22-26H,16-18H2/t22-,23?,24+,25+,26+/m0/s1
InChIKeyGLDFNAWCGBRXCE-RHJYWKKISA-N
XLogP4.43
TPSA130.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The IUPAC name of [(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate (CID 98048221) is [(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate.
What is the SMILES notation for [(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The canonical SMILES for [(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate is [N-]=[N+]=N[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)CCN2CC(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
The InChIKey is GLDFNAWCGBRXCE-RHJYWKKISA-N. The full InChI is InChI=1S/C29H26N4O6/c30-32-31-24-25-22(37-27(34)19-10-4-1-5-11-19)16-17-33(25)18-23(38-28(35)20-12-6-2-7-13-20)26(24)39-29(36)21-14-8-3-9-15-21/h1-15,22-26H,16-18H2/t22-,23?,24+,25+,26+/m0/s1.
What are the key properties of [(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate?
[(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate has a molecular weight of 526.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7S,8R,8aS)-8-azido-6,7-dibenzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] benzoate is sourced from PubChem (CID 98048221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).