N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide

C16H21N3O4 — CID 94814193

IUPACN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CCN3CCCC[C@@H]23)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O4/c1-23-15-6-5-11(10-14(15)19(21)22)16(20)17-12-7-9-18-8-3-2-4-13(12)18/h5-6,10,12-13H,2-4,7-9H2,1H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyDZMVGTGRLIJGLU-STQMWFEESA-N
MW319.36 g/mol
LogP1.96
Rot. Bonds4

About N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide

N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 94814193) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide
PubChem CID94814193
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CCN3CCCC[C@@H]23)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O4/c1-23-15-6-5-11(10-14(15)19(21)22)16(20)17-12-7-9-18-8-3-2-4-13(12)18/h5-6,10,12-13H,2-4,7-9H2,1H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyDZMVGTGRLIJGLU-STQMWFEESA-N
XLogP1.96
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-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

N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-(methylamino)-3-nitrobenzamide
CID 51081266
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-(methylamino)-3-nitrobenzamide
CID 100839712
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
CID 43594209
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-chloro-2-nitrobenzamide
CID 94869858
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)naphthalene-2-carboxamide
CID 75414949
N-[2-(cycloheptylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 119620943
4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
CID 2901469
cis-(1R,2S)-2-[(3-methoxy-4-nitrobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 97234210

Frequently Asked Questions

What is the IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide (CID 94814193) is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)N[C@H]2CCN3CCCC[C@@H]23)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is DZMVGTGRLIJGLU-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N3O4/c1-23-15-6-5-11(10-14(15)19(21)22)16(20)17-12-7-9-18-8-3-2-4-13(12)18/h5-6,10,12-13H,2-4,7-9H2,1H3,(H,17,20)/t12-,13-/m0/s1.
What are the key properties of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide?
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 319.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 94814193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).