2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid

C20H20INO4 — CID 129187880

IUPAC2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid
SMILESCc1c(I)c(C(O)C(=O)O)c(C)c2c1CC(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C20H20INO4/c1-11-15-10-22(9-13-6-4-3-5-7-13)16(23)8-14(15)12(2)18(21)17(11)19(24)20(25)26/h3-7,19,24H,8-10H2,1-2H3,(H,25,26)
InChIKeyHMCFFFGHGMMVRR-UHFFFAOYSA-N
MW465.29 g/mol
LogP3.11
Rot. Bonds4

About 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid

2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid (PubChem CID 129187880) has the molecular formula C20H20INO4 and a molecular weight of 465.29 g/mol. Its IUPAC name is 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid
PubChem CID129187880
Molecular FormulaC20H20INO4
Molecular Weight465.29 g/mol
Exact Mass465.04
IUPAC Name2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid
SMILESCc1c(I)c(C(O)C(=O)O)c(C)c2c1CC(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C20H20INO4/c1-11-15-10-22(9-13-6-4-3-5-7-13)16(23)8-14(15)12(2)18(21)17(11)19(24)20(25)26/h3-7,19,24H,8-10H2,1-2H3,(H,25,26)
InChIKeyHMCFFFGHGMMVRR-UHFFFAOYSA-N
XLogP3.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid with MolForge

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Related Compounds

ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-2-hydroxyacetate
CID 129195556
methyl 1-benzyl-4-hydroxy-6-oxo-2,5-dihydropyridine-3-carboxylate
CID 70295519
4-benzyl-3-oxopiperazine-1-carboxylic acid
CID 68915236
7-benzyl-2,4-dichloro-5,8-dihydropyrido[3,4-d]pyrimidin-6-one
CID 163223098
1,10-bis(4-aminobutyl)-4,7,13,16-tetrabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 46228486
benzyl 1-benzyl-3-hydroxy-6-oxo-2,5-dihydropyridine-4-carboxylate
CID 59575811
4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 14129465
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
(5S)-1-benzyl-5-[(1S)-1-hydroxyethyl]piperidin-2-one
CID 122231032
2-benzyl-4-methyl-3,9-dihydropyrrolo[3,4-b]carbazol-1-one
CID 135016773
3-benzyl-1-(3-bromo-2-methylbenzoyl)imidazolidin-4-one
CID 154835043
1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
CID 10676220

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid (CID 129187880) is 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid is Cc1c(I)c(C(O)C(=O)O)c(C)c2c1CC(=O)N(Cc1ccccc1)C2.
What is the InChIKey of 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid?
The InChIKey is HMCFFFGHGMMVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO4/c1-11-15-10-22(9-13-6-4-3-5-7-13)16(23)8-14(15)12(2)18(21)17(11)19(24)20(25)26/h3-7,19,24H,8-10H2,1-2H3,(H,25,26).
What are the key properties of 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid?
2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid has a molecular weight of 465.29 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-6-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 129187880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).