3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid

C25H28N2O5 — CID 69037843

IUPAC3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
SMILESCCOCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C25H28N2O5/c1-2-31-13-3-4-21(15-24(28)29)27-12-11-20-14-22(9-10-23(20)25(27)30)32-17-19-7-5-18(16-26)6-8-19/h5-10,14,21H,2-4,11-13,15,17H2,1H3,(H,28,29)
InChIKeyHZLUURUKUIDZNE-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.80
Rot. Bonds11

About 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid

3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid (PubChem CID 69037843) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid.

Molecular Properties

Compound Name3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
PubChem CID69037843
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
SMILESCCOCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C25H28N2O5/c1-2-31-13-3-4-21(15-24(28)29)27-12-11-20-14-22(9-10-23(20)25(27)30)32-17-19-7-5-18(16-26)6-8-19/h5-10,14,21H,2-4,11-13,15,17H2,1H3,(H,28,29)
InChIKeyHZLUURUKUIDZNE-UHFFFAOYSA-N
XLogP3.80
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid?
The IUPAC name of 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid (CID 69037843) is 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid.
What is the SMILES notation for 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid?
The canonical SMILES for 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid is CCOCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O.
What is the InChIKey of 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid?
The InChIKey is HZLUURUKUIDZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-2-31-13-3-4-21(15-24(28)29)27-12-11-20-14-22(9-10-23(20)25(27)30)32-17-19-7-5-18(16-26)6-8-19/h5-10,14,21H,2-4,11-13,15,17H2,1H3,(H,28,29).
What are the key properties of 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid?
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid has a molecular weight of 436.51 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid is sourced from PubChem (CID 69037843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).