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

C26H30N2O4 — CID 69038933

IUPAC3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid
SMILESCCCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C26H30N2O4/c1-2-3-4-5-6-22(16-25(29)30)28-14-13-21-15-23(11-12-24(21)26(28)31)32-18-20-9-7-19(17-27)8-10-20/h7-12,15,22H,2-6,13-14,16,18H2,1H3,(H,29,30)
InChIKeyUIKRYUNQENAVOK-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.95
Rot. Bonds11

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

3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid (PubChem CID 69038933) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid.

Molecular Properties

Compound Name3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid
PubChem CID69038933
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid
SMILESCCCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C26H30N2O4/c1-2-3-4-5-6-22(16-25(29)30)28-14-13-21-15-23(11-12-24(21)26(28)31)32-18-20-9-7-19(17-27)8-10-20/h7-12,15,22H,2-6,13-14,16,18H2,1H3,(H,29,30)
InChIKeyUIKRYUNQENAVOK-UHFFFAOYSA-N
XLogP4.95
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid with MolForge

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Related Compounds

butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate
CID 152590410
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
CID 69037843
ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
CID 69035867
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
CID 10811316
4-[[2-(6-ethoxyhexan-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]benzenecarboximidamide
CID 54381908
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid
CID 15483868
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid
CID 23377873
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10739260
6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile
CID 68784945
tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10763865
4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)benzonitrile
CID 61398915
2-octan-3-yl-3,4-dihydroisoquinolin-1-one
CID 175931535

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid?
The IUPAC name of 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid (CID 69038933) is 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid.
What is the SMILES notation for 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid?
The canonical SMILES for 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid is CCCCCCC(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]nonanoic acid?
The InChIKey is UIKRYUNQENAVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-2-3-4-5-6-22(16-25(29)30)28-14-13-21-15-23(11-12-24(21)26(28)31)32-18-20-9-7-19(17-27)8-10-20/h7-12,15,22H,2-6,13-14,16,18H2,1H3,(H,29,30).
What are the key properties of 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid?
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid has a molecular weight of 434.54 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid is sourced from PubChem (CID 69038933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).