2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid

C26H22N2O3 — CID 170559095

IUPAC2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
SMILESNc1nccc2c(-c3ccc4c(c3)C(Oc3ccccc3CC(=O)O)CC4)cccc12
InChIInChI=1S/C26H22N2O3/c27-26-21-6-3-5-19(20(21)12-13-28-26)17-9-8-16-10-11-24(22(16)14-17)31-23-7-2-1-4-18(23)15-25(29)30/h1-9,12-14,24H,10-11,15H2,(H2,27,28)(H,29,30)
InChIKeyAZFDAODXCWZYGX-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.18
Rot. Bonds5

About 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid

2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid (PubChem CID 170559095) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
PubChem CID170559095
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
SMILESNc1nccc2c(-c3ccc4c(c3)C(Oc3ccccc3CC(=O)O)CC4)cccc12
InChIInChI=1S/C26H22N2O3/c27-26-21-6-3-5-19(20(21)12-13-28-26)17-9-8-16-10-11-24(22(16)14-17)31-23-7-2-1-4-18(23)15-25(29)30/h1-9,12-14,24H,10-11,15H2,(H2,27,28)(H,29,30)
InChIKeyAZFDAODXCWZYGX-UHFFFAOYSA-N
XLogP5.18
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid (CID 170559095) is 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid is Nc1nccc2c(-c3ccc4c(c3)C(Oc3ccccc3CC(=O)O)CC4)cccc12.
What is the InChIKey of 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid?
The InChIKey is AZFDAODXCWZYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c27-26-21-6-3-5-19(20(21)12-13-28-26)17-9-8-16-10-11-24(22(16)14-17)31-23-7-2-1-4-18(23)15-25(29)30/h1-9,12-14,24H,10-11,15H2,(H2,27,28)(H,29,30).
What are the key properties of 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid?
2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid has a molecular weight of 410.47 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid is sourced from PubChem (CID 170559095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).