4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid

C23H26N2O3 — CID 68731831

IUPAC4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid
SMILESCC1CCCN1CCN1CCc2cc(-c3ccc(C(=O)O)cc3)ccc2C1=O
InChIInChI=1S/C23H26N2O3/c1-16-3-2-11-24(16)13-14-25-12-10-20-15-19(8-9-21(20)22(25)26)17-4-6-18(7-5-17)23(27)28/h4-9,15-16H,2-3,10-14H2,1H3,(H,27,28)
InChIKeyMXRTWAZUXNCTKW-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.53
Rot. Bonds5

About 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid

4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid (PubChem CID 68731831) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid
PubChem CID68731831
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid
SMILESCC1CCCN1CCN1CCc2cc(-c3ccc(C(=O)O)cc3)ccc2C1=O
InChIInChI=1S/C23H26N2O3/c1-16-3-2-11-24(16)13-14-25-12-10-20-15-19(8-9-21(20)22(25)26)17-4-6-18(7-5-17)23(27)28/h4-9,15-16H,2-3,10-14H2,1H3,(H,27,28)
InChIKeyMXRTWAZUXNCTKW-UHFFFAOYSA-N
XLogP3.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid?
The IUPAC name of 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid (CID 68731831) is 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid is CC1CCCN1CCN1CCc2cc(-c3ccc(C(=O)O)cc3)ccc2C1=O.
What is the InChIKey of 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid?
The InChIKey is MXRTWAZUXNCTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16-3-2-11-24(16)13-14-25-12-10-20-15-19(8-9-21(20)22(25)26)17-4-6-18(7-5-17)23(27)28/h4-9,15-16H,2-3,10-14H2,1H3,(H,27,28).
What are the key properties of 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid?
4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 68731831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).