(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid

C20H19NO5 — CID 101377953

IUPAC(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid
SMILESCOC(=O)N1C=Cc2ccccc2[C@@H]1[C@H](C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C20H19NO5/c1-25-15-9-7-14(8-10-15)17(19(22)23)18-16-6-4-3-5-13(16)11-12-21(18)20(24)26-2/h3-12,17-18H,1-2H3,(H,22,23)/t17-,18-/m1/s1
InChIKeyNIVVLFFWOYBKTK-QZTJIDSGSA-N
MW353.37 g/mol
LogP3.66
Rot. Bonds4

About (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid

(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid (PubChem CID 101377953) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid
PubChem CID101377953
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid
SMILESCOC(=O)N1C=Cc2ccccc2[C@@H]1[C@H](C(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C20H19NO5/c1-25-15-9-7-14(8-10-15)17(19(22)23)18-16-6-4-3-5-13(16)11-12-21(18)20(24)26-2/h3-12,17-18H,1-2H3,(H,22,23)/t17-,18-/m1/s1
InChIKeyNIVVLFFWOYBKTK-QZTJIDSGSA-N
XLogP3.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
CID 138975224
2-[2-(4-methoxyphenoxy)ethylamino]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 51565466
2-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 836085
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 28572588
2-(4-methoxyphenyl)-2-(1-phenylethylamino)acetic acid
CID 82344765
2-(4-methoxyphenyl)-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 82383060
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbenzamide
CID 977346
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 81364080
2-[5-[4-(4-methoxyphenyl)phenyl]tetrazol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 1465884
3-O-benzhydryl 1-O-methyl 1-cyano-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate
CID 4976559
methyl 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1H-isoquinoline-2-carboxylate
CID 134863578

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid?
The IUPAC name of (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid (CID 101377953) is (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid.
What is the SMILES notation for (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid?
The canonical SMILES for (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid is COC(=O)N1C=Cc2ccccc2[C@@H]1[C@H](C(=O)O)c1ccc(OC)cc1.
What is the InChIKey of (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid?
The InChIKey is NIVVLFFWOYBKTK-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H19NO5/c1-25-15-9-7-14(8-10-15)17(19(22)23)18-16-6-4-3-5-13(16)11-12-21(18)20(24)26-2/h3-12,17-18H,1-2H3,(H,22,23)/t17-,18-/m1/s1.
What are the key properties of (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid?
(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid has a molecular weight of 353.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 101377953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).