(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid

C19H21NO4 — CID 97188502

IUPAC(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid
SMILESCOc1ccc(OC)c([C@@H](C(=O)O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H21NO4/c1-23-15-7-8-17(24-2)16(11-15)18(19(21)22)20-10-9-13-5-3-4-6-14(13)12-20/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyLXTZXYRAXDUULG-SFHVURJKSA-N
MW327.38 g/mol
LogP2.89
Rot. Bonds5

About (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid

(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid (PubChem CID 97188502) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid
PubChem CID97188502
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid
SMILESCOc1ccc(OC)c([C@@H](C(=O)O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H21NO4/c1-23-15-7-8-17(24-2)16(11-15)18(19(21)22)20-10-9-13-5-3-4-6-14(13)12-20/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyLXTZXYRAXDUULG-SFHVURJKSA-N
XLogP2.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582196
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
CID 2448741
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
CID 93464327
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
2-[(R)-(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433754
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxyphenyl)acetic acid
CID 84747211
(2R)-2-(2-methoxyphenyl)-2-[4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
CID 97191045
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenyl)acetamide
CID 90085245
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111067352
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
CID 79406087
2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3201669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid?
The IUPAC name of (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid (CID 97188502) is (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid is COc1ccc(OC)c([C@@H](C(=O)O)N2CCc3ccccc3C2)c1.
What is the InChIKey of (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid?
The InChIKey is LXTZXYRAXDUULG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-15-7-8-17(24-2)16(11-15)18(19(21)22)20-10-9-13-5-3-4-6-14(13)12-20/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid?
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid has a molecular weight of 327.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 97188502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).