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

C29H28N2O4 — CID 170558874

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

2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methoxyphenyl]acetic acid (PubChem CID 170558874) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methoxyphenyl]acetic acid
• PubChem CID: 170558874
• Molecular Formula: C29H28N2O4
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.20
• IUPAC Name: 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methoxyphenyl]acetic acid
• SMILES: COc1ccc(CC(=O)O)c(OC2c3cc(-c4ccc5ccnc(N)c5c4)ccc3CC2(C)C)c1
• InChI: InChI=1S/C29H28N2O4/c1-29(2)16-21-7-6-18(19-5-4-17-10-11-31-28(30)24(17)13-19)12-23(21)27(29)35-25-15-22(34-3)9-8-20(25)14-26(32)33/h4-13,15,27H,14,16H2,1-3H3,(H2,30,31)(H,32,33)
• InChIKey: IQLADRZPFJMONJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methoxyphenyl]acetic acid?

The IUPAC name of 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methoxyphenyl]acetic acid (CID 170558874) is 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methoxyphenyl]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-methoxyphenyl]acetic acid?

The canonical SMILES for 2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methoxyphenyl]acetic acid is COc1ccc(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-methoxyphenyl]acetic acid?

The InChIKey is IQLADRZPFJMONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-29(2)16-21-7-6-18(19-5-4-17-10-11-31-28(30)24(17)13-19)12-23(21)27(29)35-25-15-22(34-3)9-8-20(25)14-26(32)33/h4-13,15,27H,14,16H2,1-3H3,(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-methoxyphenyl]acetic acid?

2-[2-[[6-(1-aminoisoquinolin-7-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]oxy]-4-methoxyphenyl]acetic acid has a molecular weight of 468.55 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-methoxyphenyl]acetic acid is sourced from PubChem (CID 170558874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).