methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C37H41N3O7 — CID 175638734

About methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 175638734) has the molecular formula C37H41N3O7 and a molecular weight of 639.75 g/mol. Its IUPAC name is methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
• PubChem CID: 175638734
• Molecular Formula: C37H41N3O7
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.29
• IUPAC Name: methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
• SMILES: COCCCOC(=O)Cc1ccc(OC)cc1OC1CC2(CCN(C(=O)OC)CC2)c2ccc(-c3cccc4c(N)nccc34)cc21
• InChI: InChI=1S/C37H41N3O7/c1-43-18-5-19-46-34(41)21-25-8-10-26(44-2)22-32(25)47-33-23-37(13-16-40(17-14-37)36(42)45-3)31-11-9-24(20-30(31)33)27-6-4-7-29-28(27)12-15-39-35(29)38/h4,6-12,15,20,22,33H,5,13-14,16-19,21,23H2,1-3H3,(H2,38,39)
• InChIKey: WNTRILZPIJDHAZ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 122.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 175638734) is methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

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

The canonical SMILES for methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is COCCCOC(=O)Cc1ccc(OC)cc1OC1CC2(CCN(C(=O)OC)CC2)c2ccc(-c3cccc4c(N)nccc34)cc21.

What is the InChIKey of methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?

The InChIKey is WNTRILZPIJDHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O7/c1-43-18-5-19-46-34(41)21-25-8-10-26(44-2)22-32(25)47-33-23-37(13-16-40(17-14-37)36(42)45-3)31-11-9-24(20-30(31)33)27-6-4-7-29-28(27)12-15-39-35(29)38/h4,6-12,15,20,22,33H,5,13-14,16-19,21,23H2,1-3H3,(H2,38,39).

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

methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 639.75 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(1-aminoisoquinolin-5-yl)-1-[5-methoxy-2-[2-(3-methoxypropoxy)-2-oxoethyl]phenoxy]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 175638734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).