3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide

C17H25N3O3 — CID 135801501

IUPAC3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(O)c(/C=N/CC2CCCN3CCCCC23)c1
InChIInChI=1S/C17H25N3O3/c21-17-7-6-15(20(22)23)10-14(17)12-18-11-13-4-3-9-19-8-2-1-5-16(13)19/h6-7,10,12-13,16,20-22H,1-5,8-9,11H2/b18-12+
InChIKeyXPNGNWFUTLLCJI-LDADJPATSA-N
MW319.40 g/mol
LogP1.48
Rot. Bonds4

About 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide

3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide (PubChem CID 135801501) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide
PubChem CID135801501
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(O)c(/C=N/CC2CCCN3CCCCC23)c1
InChIInChI=1S/C17H25N3O3/c21-17-7-6-15(20(22)23)10-14(17)12-18-11-13-4-3-9-19-8-2-1-5-16(13)19/h6-7,10,12-13,16,20-22H,1-5,8-9,11H2/b18-12+
InChIKeyXPNGNWFUTLLCJI-LDADJPATSA-N
XLogP1.48
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide?
The IUPAC name of 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide (CID 135801501) is 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide.
What is the SMILES notation for 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide?
The canonical SMILES for 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide is [O-][NH+](O)c1ccc(O)c(/C=N/CC2CCCN3CCCCC23)c1.
What is the InChIKey of 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide?
The InChIKey is XPNGNWFUTLLCJI-LDADJPATSA-N. The full InChI is InChI=1S/C17H25N3O3/c21-17-7-6-15(20(22)23)10-14(17)12-18-11-13-4-3-9-19-8-2-1-5-16(13)19/h6-7,10,12-13,16,20-22H,1-5,8-9,11H2/b18-12+.
What are the key properties of 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide?
3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide has a molecular weight of 319.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyliminomethyl)-N,4-dihydroxybenzeneamine oxide is sourced from PubChem (CID 135801501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).