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

C20H23N2O3+ — CID 8758527

IUPACmethyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H22N2O3/c1-14-7-9-17(10-8-14)21-19(23)13-22-12-16-6-4-3-5-15(16)11-18(22)20(24)25-2/h3-10,18H,11-13H2,1-2H3,(H,21,23)/p+1/t18-/m1/s1
InChIKeyLYGZMDGZWPXJIW-GOSISDBHSA-O
MW339.42 g/mol
LogP1.12
Rot. Bonds4

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

methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758527) has the molecular formula C20H23N2O3+ and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID8758527
Molecular FormulaC20H23N2O3+
Molecular Weight339.42 g/mol
Exact Mass339.17
IUPAC Namemethyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H22N2O3/c1-14-7-9-17(10-8-14)21-19(23)13-22-12-16-6-4-3-5-15(16)11-18(22)20(24)25-2/h3-10,18H,11-13H2,1-2H3,(H,21,23)/p+1/t18-/m1/s1
InChIKeyLYGZMDGZWPXJIW-GOSISDBHSA-O
XLogP1.12
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758902
methyl (3R)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758535
methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758573
methyl (3R)-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758361
methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758609
methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758515
methyl (3S)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693882
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
methyl (3S)-2-[2-oxo-2-(propylcarbamoylamino)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758343
methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758657
methyl (3R)-2-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693738
methyl (3R)-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758759

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758527) is methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is LYGZMDGZWPXJIW-GOSISDBHSA-O. The full InChI is InChI=1S/C20H22N2O3/c1-14-7-9-17(10-8-14)21-19(23)13-22-12-16-6-4-3-5-15(16)11-18(22)20(24)25-2/h3-10,18H,11-13H2,1-2H3,(H,21,23)/p+1/t18-/m1/s1.
What are the key properties of methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).