methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C20H22N3O6+ — CID 8758759

IUPACmethyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-28-15-7-8-16(17(10-15)23(26)27)21-19(24)12-22-11-14-6-4-3-5-13(14)9-18(22)20(25)29-2/h3-8,10,18H,9,11-12H2,1-2H3,(H,21,24)/p+1/t18-/m1/s1
InChIKeyXTAQZZITFGGLJT-GOSISDBHSA-O
MW400.41 g/mol
LogP0.72
Rot. Bonds6

About methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758759) has the molecular formula C20H22N3O6+ and a molecular weight of 400.41 g/mol. Its IUPAC name is methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID8758759
Molecular FormulaC20H22N3O6+
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Namemethyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-28-15-7-8-16(17(10-15)23(26)27)21-19(24)12-22-11-14-6-4-3-5-13(14)9-18(22)20(25)29-2/h3-8,10,18H,9,11-12H2,1-2H3,(H,21,24)/p+1/t18-/m1/s1
InChIKeyXTAQZZITFGGLJT-GOSISDBHSA-O
XLogP0.72
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8930758
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 11931197
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55381750
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
N-(4-methoxy-2-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3375188
methyl (3S)-2-[2-oxo-2-(propylcarbamoylamino)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758343
N-(4-methoxy-2-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975810
N-(4-methoxy-2-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 16849665
methyl (3R)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693888
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9033883

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758759) is methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is XTAQZZITFGGLJT-GOSISDBHSA-O. The full InChI is InChI=1S/C20H21N3O6/c1-28-15-7-8-16(17(10-15)23(26)27)21-19(24)12-22-11-14-6-4-3-5-13(14)9-18(22)20(25)29-2/h3-8,10,18H,9,11-12H2,1-2H3,(H,21,24)/p+1/t18-/m1/s1.
What are the key properties of methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).