tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C37H41N3O5 — CID 170559059

About tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 170559059) has the molecular formula C37H41N3O5 and a molecular weight of 607.75 g/mol. Its IUPAC name is tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
• PubChem CID: 170559059
• Molecular Formula: C37H41N3O5
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.30
• IUPAC Name: tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
• SMILES: CCOC(=O)Cc1ccccc1O[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccc(-c3cccc4c(N)nccc34)cc21
• InChI: InChI=1S/C37H41N3O5/c1-5-43-33(41)22-25-9-6-7-12-31(25)44-32-23-37(16-19-40(20-17-37)35(42)45-36(2,3)4)30-14-13-24(21-29(30)32)26-10-8-11-28-27(26)15-18-39-34(28)38/h6-15,18,21,32H,5,16-17,19-20,22-23H2,1-4H3,(H2,38,39)/t32-/m0/s1
• InChIKey: ULERJFZKTPPYEX-YTTGMZPUSA-N
• XLogP: 7.38
• TPSA: 103.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 170559059) is tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CCOC(=O)Cc1ccccc1O[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccc(-c3cccc4c(N)nccc34)cc21.

What is the InChIKey of tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?

The InChIKey is ULERJFZKTPPYEX-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H41N3O5/c1-5-43-33(41)22-25-9-6-7-12-31(25)44-32-23-37(16-19-40(20-17-37)35(42)45-36(2,3)4)30-14-13-24(21-29(30)32)26-10-8-11-28-27(26)15-18-39-34(28)38/h6-15,18,21,32H,5,16-17,19-20,22-23H2,1-4H3,(H2,38,39)/t32-/m0/s1.

What are the key properties of tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?

tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 607.75 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-6-(1-aminoisoquinolin-5-yl)-1-[2-(2-ethoxy-2-oxoethyl)phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 170559059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).