5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid

C19H20N2O4 — CID 136557404

IUPAC5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid
SMILESCC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O4/c1-12(21-9-8-13-4-2-3-5-14(13)11-21)18(23)20-15-6-7-17(22)16(10-15)19(24)25/h2-7,10,12,22H,8-9,11H2,1H3,(H,20,23)(H,24,25)
InChIKeyCFATULABQYHCFB-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.48
Rot. Bonds4

About 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid

5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid (PubChem CID 136557404) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid
PubChem CID136557404
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid
SMILESCC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O4/c1-12(21-9-8-13-4-2-3-5-14(13)11-21)18(23)20-15-6-7-17(22)16(10-15)19(24)25/h2-7,10,12,22H,8-9,11H2,1H3,(H,20,23)(H,24,25)
InChIKeyCFATULABQYHCFB-UHFFFAOYSA-N
XLogP2.48
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248457
N-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4818280
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 9248397
(2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248461
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-oxo-3H-quinazolin-6-yl)propanamide
CID 136756966
(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248339
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 47020354
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide
CID 56786129
5-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 79012462

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid (CID 136557404) is 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid is CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1CCc2ccccc2C1.
What is the InChIKey of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid?
The InChIKey is CFATULABQYHCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-12(21-9-8-13-4-2-3-5-14(13)11-21)18(23)20-15-6-7-17(22)16(10-15)19(24)25/h2-7,10,12,22H,8-9,11H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid?
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 136557404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).