Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate

C16H17NO4 — CID 176114972

IUPACmethyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
SMILESCC1(C2=CC=CC=C2C(=O)N(C1=O)C3CC3)CC(=O)OC
InChIInChI=1S/C16H17NO4/c1-16(9-13(18)21-2)12-6-4-3-5-11(12)14(19)17(15(16)20)10-7-8-10/h3-6,10H,7-9H2,1-2H3
InChIKeyHQJHXQOFVQIVIW-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.60
Rot. Bonds4

About Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate

Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate (PubChem CID 176114972) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate.

Molecular Properties

Compound NameMethyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
PubChem CID176114972
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Namemethyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate
SMILESCC1(C2=CC=CC=C2C(=O)N(C1=O)C3CC3)CC(=O)OC
InChIInChI=1S/C16H17NO4/c1-16(9-13(18)21-2)12-6-4-3-5-11(12)14(19)17(15(16)20)10-7-8-10/h3-6,10H,7-9H2,1-2H3
InChIKeyHQJHXQOFVQIVIW-UHFFFAOYSA-N
XLogP1.60
TPSA63.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity485

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate?
The IUPAC name of Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate (CID 176114972) is methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate.
What is the SMILES notation for Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate?
The canonical SMILES for Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate is CC1(C2=CC=CC=C2C(=O)N(C1=O)C3CC3)CC(=O)OC.
What is the InChIKey of Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate?
The InChIKey is HQJHXQOFVQIVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(9-13(18)21-2)12-6-4-3-5-11(12)14(19)17(15(16)20)10-7-8-10/h3-6,10H,7-9H2,1-2H3.
What are the key properties of Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate?
Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate has a molecular weight of 287.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-(2-cyclopropyl-4-methyl-1,3-dioxoisoquinolin-4-yl)acetate is sourced from PubChem (CID 176114972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).