2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate

C17H21N3O6 — CID 3096151

IUPAC2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate
SMILESO=C(OCC1CCCN2CCCCC12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6/c21-17(14-7-6-13(19(22)23)10-16(14)20(24)25)26-11-12-4-3-9-18-8-2-1-5-15(12)18/h6-7,10,12,15H,1-5,8-9,11H2
InChIKeySHTNUFSFJPNNMA-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.92
Rot. Bonds5

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate (PubChem CID 3096151) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate
PubChem CID3096151
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate
SMILESO=C(OCC1CCCN2CCCCC12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6/c21-17(14-7-6-13(19(22)23)10-16(14)20(24)25)26-11-12-4-3-9-18-8-2-1-5-15(12)18/h6-7,10,12,15H,1-5,8-9,11H2
InChIKeySHTNUFSFJPNNMA-UHFFFAOYSA-N
XLogP2.92
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride
CID 45480724
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
CID 11905182
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
amino 2,4-dinitrobenzoate
CID 171789666
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3,4-difluorobenzoate
CID 7299226
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-aminobenzoate
CID 928510
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-oxochromene-3-carboxylate
CID 1241195
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 904969
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9338936
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-(dimethylamino)-2-methoxy-5-nitrobenzamide
CID 10500609
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
CID 905125

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate?
The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate (CID 3096151) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate.
What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate?
The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate is O=C(OCC1CCCN2CCCCC12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate?
The InChIKey is SHTNUFSFJPNNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c21-17(14-7-6-13(19(22)23)10-16(14)20(24)25)26-11-12-4-3-9-18-8-2-1-5-15(12)18/h6-7,10,12,15H,1-5,8-9,11H2.
What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate?
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate has a molecular weight of 363.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dinitrobenzoate is sourced from PubChem (CID 3096151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).