4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid

C37H45FN4O4 — CID 175384311

IUPAC4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)c1nc(OC2CC3(CCN(CC(C)(C)CC(=O)O)C3)C2)c2cc3c(cnn3C3CCCCO3)cc2c1-c1ccc(F)cc1
InChIInChI=1S/C37H45FN4O4/c1-23(2)34-33(24-8-10-26(38)11-9-24)28-15-25-20-39-42(31-7-5-6-14-45-31)30(25)16-29(28)35(40-34)46-27-17-37(18-27)12-13-41(22-37)21-36(3,4)19-32(43)44/h8-11,15-16,20,23,27,31H,5-7,12-14,17-19,21-22H2,1-4H3,(H,43,44)
InChIKeyXYVHBMANMDNUEL-UHFFFAOYSA-N
MW628.79 g/mol
LogP7.95
Rot. Bonds9

About 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid

4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid (PubChem CID 175384311) has the molecular formula C37H45FN4O4 and a molecular weight of 628.79 g/mol. Its IUPAC name is 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid
PubChem CID175384311
Molecular FormulaC37H45FN4O4
Molecular Weight628.79 g/mol
Exact Mass628.34
IUPAC Name4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)c1nc(OC2CC3(CCN(CC(C)(C)CC(=O)O)C3)C2)c2cc3c(cnn3C3CCCCO3)cc2c1-c1ccc(F)cc1
InChIInChI=1S/C37H45FN4O4/c1-23(2)34-33(24-8-10-26(38)11-9-24)28-15-25-20-39-42(31-7-5-6-14-45-31)30(25)16-29(28)35(40-34)46-27-17-37(18-27)12-13-41(22-37)21-36(3,4)19-32(43)44/h8-11,15-16,20,23,27,31H,5-7,12-14,17-19,21-22H2,1-4H3,(H,43,44)
InChIKeyXYVHBMANMDNUEL-UHFFFAOYSA-N
XLogP7.95
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid (CID 175384311) is 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid is CC(C)c1nc(OC2CC3(CCN(CC(C)(C)CC(=O)O)C3)C2)c2cc3c(cnn3C3CCCCO3)cc2c1-c1ccc(F)cc1.
What is the InChIKey of 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid?
The InChIKey is XYVHBMANMDNUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN4O4/c1-23(2)34-33(24-8-10-26(38)11-9-24)28-15-25-20-39-42(31-7-5-6-14-45-31)30(25)16-29(28)35(40-34)46-27-17-37(18-27)12-13-41(22-37)21-36(3,4)19-32(43)44/h8-11,15-16,20,23,27,31H,5-7,12-14,17-19,21-22H2,1-4H3,(H,43,44).
What are the key properties of 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid?
4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid has a molecular weight of 628.79 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinolin-8-yl]oxy-6-azaspiro[3.4]octan-6-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 175384311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).