methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C20H22ClN2O4+ — CID 8758573

IUPACmethyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C20H21ClN2O4/c1-26-18-8-7-15(10-16(18)21)22-19(24)12-23-11-14-6-4-3-5-13(14)9-17(23)20(25)27-2/h3-8,10,17H,9,11-12H2,1-2H3,(H,22,24)/p+1/t17-/m0/s1
InChIKeyHMSAWCAFSLIKQE-KRWDZBQOSA-O
MW389.86 g/mol
LogP1.47
Rot. Bonds5

About methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758573) has the molecular formula C20H22ClN2O4+ and a molecular weight of 389.86 g/mol. Its IUPAC name is methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID8758573
Molecular FormulaC20H22ClN2O4+
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Namemethyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C20H21ClN2O4/c1-26-18-8-7-15(10-16(18)21)22-19(24)12-23-11-14-6-4-3-5-13(14)9-17(23)20(25)27-2/h3-8,10,17H,9,11-12H2,1-2H3,(H,22,24)/p+1/t17-/m0/s1
InChIKeyHMSAWCAFSLIKQE-KRWDZBQOSA-O
XLogP1.47
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate with MolForge

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Related Compounds

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-(2-methoxyphenoxy)ethylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693738
methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758463
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
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-phenylacetamide
CID 9468421
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-(2-methylphenyl)acetamide
CID 112998357
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 11932105
2-(benzylcarbamoylamino)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 24559562
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758573) is methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is HMSAWCAFSLIKQE-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H21ClN2O4/c1-26-18-8-7-15(10-16(18)21)22-19(24)12-23-11-14-6-4-3-5-13(14)9-17(23)20(25)27-2/h3-8,10,17H,9,11-12H2,1-2H3,(H,22,24)/p+1/t17-/m0/s1.
What are the key properties of methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 389.86 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).