methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate

C22H26FN2O5+ — CID 9250941

IUPACmethyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O5/c1-28-19-10-14-8-9-25(13-21(26)24-16-6-4-15(23)5-7-16)18(12-22(27)30-3)17(14)11-20(19)29-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,24,26)/p+1/t18-/m0/s1
InChIKeyUUQNJACPKCMITF-SFHVURJKSA-O
MW417.46 g/mol
LogP1.53
Rot. Bonds7

About methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate

methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate (PubChem CID 9250941) has the molecular formula C22H26FN2O5+ and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
PubChem CID9250941
Molecular FormulaC22H26FN2O5+
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Namemethyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H25FN2O5/c1-28-19-10-14-8-9-25(13-21(26)24-16-6-4-15(23)5-7-16)18(12-22(27)30-3)17(14)11-20(19)29-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,24,26)/p+1/t18-/m0/s1
InChIKeyUUQNJACPKCMITF-SFHVURJKSA-O
XLogP1.53
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1S)-2-[2-(3-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250978
methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250960
N-(2,4-difluorophenyl)-2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7646837
methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 8847370
methyl 2-[(2R)-1-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560867
N-(3-acetylphenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7097141
methyl 2-[(2S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560547
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
CID 8561893
methyl 2-[(2R)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561806
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-(4-fluorophenyl)acetamide
CID 110399683
(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide
CID 8513816

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate (CID 9250941) is methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate is COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
The InChIKey is UUQNJACPKCMITF-SFHVURJKSA-O. The full InChI is InChI=1S/C22H25FN2O5/c1-28-19-10-14-8-9-25(13-21(26)24-16-6-4-15(23)5-7-16)18(12-22(27)30-3)17(14)11-20(19)29-2/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,24,26)/p+1/t18-/m0/s1.
What are the key properties of methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate has a molecular weight of 417.46 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-2-[2-(4-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate is sourced from PubChem (CID 9250941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).