5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid

C18H24N2O4 — CID 146106715

IUPAC5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)Nc1ccc2c(c1)CCN(C)C2=O
InChIInChI=1S/C18H24N2O4/c1-11(2)8-13(10-16(21)22)17(23)19-14-4-5-15-12(9-14)6-7-20(3)18(15)24/h4-5,9,11,13H,6-8,10H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyWEPXXHHIKPWJPB-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.39
Rot. Bonds6

About 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid

5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid (PubChem CID 146106715) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid
PubChem CID146106715
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)Nc1ccc2c(c1)CCN(C)C2=O
InChIInChI=1S/C18H24N2O4/c1-11(2)8-13(10-16(21)22)17(23)19-14-4-5-15-12(9-14)6-7-20(3)18(15)24/h4-5,9,11,13H,6-8,10H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyWEPXXHHIKPWJPB-UHFFFAOYSA-N
XLogP2.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid with MolForge

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Related Compounds

(2R)-2-amino-4-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)pentanamide
CID 110837782
2-ethyl-N-(1-methyl-2,3-dihydroindol-5-yl)butanamide
CID 110729318
(2S)-2-amino-3,3-dimethyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)butanamide
CID 119801528
3-chloro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfamoyl]benzoic acid
CID 167754627
(2R)-6-methyl-N-[4-[[(2R)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]amino]phenyl]-2-(2-methylpropyl)-4-oxoheptanamide
CID 157220941
4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid
CID 115164479
1-cyclohexyl-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 136554056
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
CID 16942824
2-ethyl-N-[7-(2-ethylbutanoylamino)-9H-fluoren-2-yl]butanamide
CID 9320374
6-(aminomethyl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 129139598
2-ethyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)butanamide
CID 110732693
4-(2,3-dihydro-1-benzofuran-6-ylamino)-3-(hydroxymethyl)-4-oxobutanoic acid
CID 167881580

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid (CID 146106715) is 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid is CC(C)CC(CC(=O)O)C(=O)Nc1ccc2c(c1)CCN(C)C2=O.
What is the InChIKey of 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid?
The InChIKey is WEPXXHHIKPWJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11(2)8-13(10-16(21)22)17(23)19-14-4-5-15-12(9-14)6-7-20(3)18(15)24/h4-5,9,11,13H,6-8,10H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid?
5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)carbamoyl]hexanoic acid is sourced from PubChem (CID 146106715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).