2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid

C29H28N2O3 — CID 175634366

IUPAC2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OC2c3cc(-c4ccc5ccnc(N)c5c4)ccc3CC2(C)C)c1
InChIInChI=1S/C29H28N2O3/c1-17-4-5-21(15-26(32)33)25(12-17)34-27-23-13-19(8-9-22(23)16-29(27,2)3)20-7-6-18-10-11-31-28(30)24(18)14-20/h4-14,27H,15-16H2,1-3H3,(H2,30,31)(H,32,33)
InChIKeyQSWAQSUEHZSXMK-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.12
Rot. Bonds5

About 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid

2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid (PubChem CID 175634366) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid
PubChem CID175634366
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)c(OC2c3cc(-c4ccc5ccnc(N)c5c4)ccc3CC2(C)C)c1
InChIInChI=1S/C29H28N2O3/c1-17-4-5-21(15-26(32)33)25(12-17)34-27-23-13-19(8-9-22(23)16-29(27,2)3)20-7-6-18-10-11-31-28(30)24(18)14-20/h4-14,27H,15-16H2,1-3H3,(H2,30,31)(H,32,33)
InChIKeyQSWAQSUEHZSXMK-UHFFFAOYSA-N
XLogP6.12
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid (CID 175634366) is 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)c(OC2c3cc(-c4ccc5ccnc(N)c5c4)ccc3CC2(C)C)c1.
What is the InChIKey of 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid?
The InChIKey is QSWAQSUEHZSXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-17-4-5-21(15-26(32)33)25(12-17)34-27-23-13-19(8-9-22(23)16-29(27,2)3)20-7-6-18-10-11-31-28(30)24(18)14-20/h4-14,27H,15-16H2,1-3H3,(H2,30,31)(H,32,33).
What are the key properties of 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid?
2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid has a molecular weight of 452.55 g/mol, XLogP of 6.12, 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-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methylphenyl]acetic acid is sourced from PubChem (CID 175634366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).