ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate

C36H39N3O5 — CID 170559706

About ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate

ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate (PubChem CID 170559706) has the molecular formula C36H39N3O5 and a molecular weight of 593.72 g/mol. Its IUPAC name is ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate
• PubChem CID: 170559706
• Molecular Formula: C36H39N3O5
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.29
• IUPAC Name: ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1O[C@@H]1CC2(CCN(CC(=O)OCC)CC2)c2ccc(-c3cccc4c(N)nccc34)cc21
• InChI: InChI=1S/C36H39N3O5/c1-3-42-33(40)21-25-8-5-6-11-31(25)44-32-22-36(15-18-39(19-16-36)23-34(41)43-4-2)30-13-12-24(20-29(30)32)26-9-7-10-28-27(26)14-17-38-35(28)37/h5-14,17,20,32H,3-4,15-16,18-19,21-23H2,1-2H3,(H2,37,38)/t32-/m1/s1
• InChIKey: HXUVRKALHXPYGH-JGCGQSQUSA-N
• XLogP: 6.01
• TPSA: 103.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate?

The IUPAC name of ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate (CID 170559706) is ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate?

The canonical SMILES for ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate is CCOC(=O)Cc1ccccc1O[C@@H]1CC2(CCN(CC(=O)OCC)CC2)c2ccc(-c3cccc4c(N)nccc34)cc21.

What is the InChIKey of ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate?

The InChIKey is HXUVRKALHXPYGH-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H39N3O5/c1-3-42-33(40)21-25-8-5-6-11-31(25)44-32-22-36(15-18-39(19-16-36)23-34(41)43-4-2)30-13-12-24(20-29(30)32)26-9-7-10-28-27(26)14-17-38-35(28)37/h5-14,17,20,32H,3-4,15-16,18-19,21-23H2,1-2H3,(H2,37,38)/t32-/m1/s1.

What are the key properties of ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate?

ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate has a molecular weight of 593.72 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(1R)-6-(1-aminoisoquinolin-5-yl)-1'-(2-ethoxy-2-oxoethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]oxyphenyl]acetate is sourced from PubChem (CID 170559706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).