methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate

C17H20ClNO3 — CID 25155528

IUPACmethyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate
SMILESCOC(=O)CC1CN(C2CCCC2)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C17H20ClNO3/c1-22-16(20)8-11-10-19(13-4-2-3-5-13)17(21)14-7-6-12(18)9-15(11)14/h6-7,9,11,13H,2-5,8,10H2,1H3
InChIKeyGJXMPQYVDVNVBN-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.39
Rot. Bonds3

About methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate

methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate (PubChem CID 25155528) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate
PubChem CID25155528
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Namemethyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate
SMILESCOC(=O)CC1CN(C2CCCC2)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C17H20ClNO3/c1-22-16(20)8-11-10-19(13-4-2-3-5-13)17(21)14-7-6-12(18)9-15(11)14/h6-7,9,11,13H,2-5,8,10H2,1H3
InChIKeyGJXMPQYVDVNVBN-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate?
The IUPAC name of methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate (CID 25155528) is methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate.
What is the SMILES notation for methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate?
The canonical SMILES for methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate is COC(=O)CC1CN(C2CCCC2)C(=O)c2ccc(Cl)cc21.
What is the InChIKey of methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate?
The InChIKey is GJXMPQYVDVNVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-22-16(20)8-11-10-19(13-4-2-3-5-13)17(21)14-7-6-12(18)9-15(11)14/h6-7,9,11,13H,2-5,8,10H2,1H3.
What are the key properties of methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate?
methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate has a molecular weight of 321.80 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-4-yl)acetate is sourced from PubChem (CID 25155528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).