(2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C19H22N3O4+ — CID 8876688

IUPAC(2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C19H21N3O4/c1-13(21-10-9-14-5-3-4-6-15(14)12-21)19(23)20-17-11-16(22(24)25)7-8-18(17)26-2/h7-13H,3-6H2,1-2H3/p+1/t13-/m0/s1
InChIKeyWATPLBTVRQJRBX-ZDUSSCGKSA-O
MW356.40 g/mol
LogP2.97
Rot. Bonds5

About (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 8876688) has the molecular formula C19H22N3O4+ and a molecular weight of 356.40 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID8876688
Molecular FormulaC19H22N3O4+
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C19H21N3O4/c1-13(21-10-9-14-5-3-4-6-15(14)12-21)19(23)20-17-11-16(22(24)25)7-8-18(17)26-2/h7-13H,3-6H2,1-2H3/p+1/t13-/m0/s1
InChIKeyWATPLBTVRQJRBX-ZDUSSCGKSA-O
XLogP2.97
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide 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

(2R)-N-(2-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8877004
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717542
(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8827745
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 42916724
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570627
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2539723
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24687066
N-(2-methoxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4016198

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 8876688) is (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[n+]1ccc2c(c1)CCCC2.
What is the InChIKey of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is WATPLBTVRQJRBX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H21N3O4/c1-13(21-10-9-14-5-3-4-6-15(14)12-21)19(23)20-17-11-16(22(24)25)7-8-18(17)26-2/h7-13H,3-6H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 356.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-nitrophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 8876688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).