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

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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).