3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate

C34H35FN2O4 — CID 175638657

About 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate

3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate (PubChem CID 175638657) has the molecular formula C34H35FN2O4 and a molecular weight of 554.66 g/mol. Its IUPAC name is 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate.

Molecular Properties

• Compound Name: 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate
• PubChem CID: 175638657
• Molecular Formula: C34H35FN2O4
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.26
• IUPAC Name: 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate
• SMILES: COCCCOC(=O)Cc1ccc(F)cc1OC1CC2(CCCC2)c2ccc(-c3ccc4ccnc(N)c4c3)cc21
• InChI: InChI=1S/C34H35FN2O4/c1-39-15-4-16-40-32(38)19-25-7-9-26(35)20-30(25)41-31-21-34(12-2-3-13-34)29-10-8-24(18-28(29)31)23-6-5-22-11-14-37-33(36)27(22)17-23/h5-11,14,17-18,20,31H,2-4,12-13,15-16,19,21H2,1H3,(H2,36,37)
• InChIKey: RLSZCGOOMPTYCC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 83.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate?

The IUPAC name of 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate (CID 175638657) is 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate.

What is the SMILES notation for 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate?

The canonical SMILES for 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate is COCCCOC(=O)Cc1ccc(F)cc1OC1CC2(CCCC2)c2ccc(-c3ccc4ccnc(N)c4c3)cc21.

What is the InChIKey of 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate?

The InChIKey is RLSZCGOOMPTYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O4/c1-39-15-4-16-40-32(38)19-25-7-9-26(35)20-30(25)41-31-21-34(12-2-3-13-34)29-10-8-24(18-28(29)31)23-6-5-22-11-14-37-33(36)27(22)17-23/h5-11,14,17-18,20,31H,2-4,12-13,15-16,19,21H2,1H3,(H2,36,37).

What are the key properties of 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate?

3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate has a molecular weight of 554.66 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxypropyl 2-[2-[6-(1-aminoisoquinolin-7-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-1-yl]oxy-4-fluorophenyl]acetate is sourced from PubChem (CID 175638657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).