N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide

C16H19N3O6 — CID 24770784

IUPACN-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide
SMILESCO[C@@]12C=C[C@@H](CC1)ON2c1ccc(C(=O)NCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-24-16-6-4-12(5-7-16)25-18(16)13-3-2-11(10-14(13)19(22)23)15(21)17-8-9-20/h2-4,6,10,12,20H,5,7-9H2,1H3,(H,17,21)/t12-,16-/m0/s1
InChIKeyVWIJEQYXJOQGGV-LRDDRELGSA-N
MW349.34 g/mol
LogP1.13
Rot. Bonds6

About N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide

N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide (PubChem CID 24770784) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide
PubChem CID24770784
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC NameN-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide
SMILESCO[C@@]12C=C[C@@H](CC1)ON2c1ccc(C(=O)NCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-24-16-6-4-12(5-7-16)25-18(16)13-3-2-11(10-14(13)19(22)23)15(21)17-8-9-20/h2-4,6,10,12,20H,5,7-9H2,1H3,(H,17,21)/t12-,16-/m0/s1
InChIKeyVWIJEQYXJOQGGV-LRDDRELGSA-N
XLogP1.13
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 78773032
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
N-(2-hydroxyethyl)-3-nitro-4-[2-(piperidine-1-carbonyl)pyrrol-1-yl]benzamide
CID 24905820
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
N-(2-acetamidoethyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 30596526
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide (CID 24770784) is N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide is CO[C@@]12C=C[C@@H](CC1)ON2c1ccc(C(=O)NCCO)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide?
The InChIKey is VWIJEQYXJOQGGV-LRDDRELGSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-24-16-6-4-12(5-7-16)25-18(16)13-3-2-11(10-14(13)19(22)23)15(21)17-8-9-20/h2-4,6,10,12,20H,5,7-9H2,1H3,(H,17,21)/t12-,16-/m0/s1.
What are the key properties of N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide?
N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide has a molecular weight of 349.34 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[(1R,4R)-4-methoxy-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 24770784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).