ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C36H39N3O5 — CID 170559299

About ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 170559299) has the molecular formula C36H39N3O5 and a molecular weight of 593.72 g/mol. Its IUPAC name is ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
• PubChem CID: 170559299
• Molecular Formula: C36H39N3O5
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.29
• IUPAC Name: ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
• SMILES: CCOC(=O)Cc1c(C)cccc1OC1CC2(CCN(C(=O)OCC)CC2)c2ccc(-c3ccc4ccnc(N)c4c3)cc21
• InChI: InChI=1S/C36H39N3O5/c1-4-42-33(40)21-27-23(3)7-6-8-31(27)44-32-22-36(14-17-39(18-15-36)35(41)43-5-2)30-12-11-26(20-29(30)32)25-10-9-24-13-16-38-34(37)28(24)19-25/h6-13,16,19-20,32H,4-5,14-15,17-18,21-22H2,1-3H3,(H2,37,38)
• InChIKey: PPCBUBXLZDKROT-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 103.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?

The IUPAC name of ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 170559299) is ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?

The canonical SMILES for ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CCOC(=O)Cc1c(C)cccc1OC1CC2(CCN(C(=O)OCC)CC2)c2ccc(-c3ccc4ccnc(N)c4c3)cc21.

What is the InChIKey of ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?

The InChIKey is PPCBUBXLZDKROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O5/c1-4-42-33(40)21-27-23(3)7-6-8-31(27)44-32-22-36(14-17-39(18-15-36)35(41)43-5-2)30-12-11-26(20-29(30)32)25-10-9-24-13-16-38-34(37)28(24)19-25/h6-13,16,19-20,32H,4-5,14-15,17-18,21-22H2,1-3H3,(H2,37,38).

What are the key properties of ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?

ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 593.72 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(1-aminoisoquinolin-7-yl)-1-[2-(2-ethoxy-2-oxoethyl)-3-methylphenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 170559299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).