ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate

C30H33FN4O3 — CID 166772118

About ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate

ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate (PubChem CID 166772118) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate
• PubChem CID: 166772118
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate
• SMILES: CCOC(=O)CN1CCC2(CC(Oc3nc(C(C)C)c(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)C2)C1
• InChI: InChI=1S/C30H33FN4O3/c1-4-37-26(36)16-35-10-9-30(17-35)13-22(14-30)38-29-24-12-25-20(15-32-34-25)11-23(24)27(28(33-29)18(2)3)19-5-7-21(31)8-6-19/h5-8,11-12,15,18,22H,4,9-10,13-14,16-17H2,1-3H3,(H,32,34)
• InChIKey: MCAXYDOHNJIXEI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate (CID 166772118) is ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate is CCOC(=O)CN1CCC2(CC(Oc3nc(C(C)C)c(-c4ccc(F)cc4)c4cc5cn[nH]c5cc34)C2)C1.

What is the InChIKey of ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate?

The InChIKey is MCAXYDOHNJIXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-4-37-26(36)16-35-10-9-30(17-35)13-22(14-30)38-29-24-12-25-20(15-32-34-25)11-23(24)27(28(33-29)18(2)3)19-5-7-21(31)8-6-19/h5-8,11-12,15,18,22H,4,9-10,13-14,16-17H2,1-3H3,(H,32,34).

What are the key properties of ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate?

ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate has a molecular weight of 516.62 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-6-azaspiro[3.4]octan-6-yl]acetate is sourced from PubChem (CID 166772118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).