2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid

C36H39N3O5 — CID 170559311

About 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid

2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid (PubChem CID 170559311) has the molecular formula C36H39N3O5 and a molecular weight of 593.72 g/mol. Its IUPAC name is 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid
• PubChem CID: 170559311
• Molecular Formula: C36H39N3O5
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.29
• IUPAC Name: 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid
• SMILES: Cc1cccc(OC2CC3(CCN(C(=O)OCC(C)C)CC3)c3ccc(-c4cccc5c(N)nccc45)cc32)c1CC(=O)O
• InChI: InChI=1S/C36H39N3O5/c1-22(2)21-43-35(42)39-16-13-36(14-17-39)20-32(44-31-9-4-6-23(3)28(31)19-33(40)41)29-18-24(10-11-30(29)36)25-7-5-8-27-26(25)12-15-38-34(27)37/h4-12,15,18,22,32H,13-14,16-17,19-21H2,1-3H3,(H2,37,38)(H,40,41)
• InChIKey: GHLGFGGISSZHAJ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid?

The IUPAC name of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid (CID 170559311) is 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid.

What is the SMILES notation for 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid?

The canonical SMILES for 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid is Cc1cccc(OC2CC3(CCN(C(=O)OCC(C)C)CC3)c3ccc(-c4cccc5c(N)nccc45)cc32)c1CC(=O)O.

What is the InChIKey of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid?

The InChIKey is GHLGFGGISSZHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O5/c1-22(2)21-43-35(42)39-16-13-36(14-17-39)20-32(44-31-9-4-6-23(3)28(31)19-33(40)41)29-18-24(10-11-30(29)36)25-7-5-8-27-26(25)12-15-38-34(27)37/h4-12,15,18,22,32H,13-14,16-17,19-21H2,1-3H3,(H2,37,38)(H,40,41).

What are the key properties of 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid?

2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid has a molecular weight of 593.72 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-(1-aminoisoquinolin-5-yl)-1'-(2-methylpropoxycarbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxy-6-methylphenyl]acetic acid is sourced from PubChem (CID 170559311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).