methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate

C26H26FN3O3 — CID 167439663

IUPACmethyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)Cc1nc(C2CCOCC2)c(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C26H26FN3O3/c1-15(26(31)32-2)11-23-20-13-22-18(14-28-30-22)12-21(20)24(16-3-5-19(27)6-4-16)25(29-23)17-7-9-33-10-8-17/h3-6,12-15,17H,7-11H2,1-2H3,(H,28,30)/t15-/m1/s1
InChIKeyNBSBMOZOZFBOPL-OAHLLOKOSA-N
MW447.51 g/mol
LogP5.16
Rot. Bonds5

About methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate

methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate (PubChem CID 167439663) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate
PubChem CID167439663
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Namemethyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)Cc1nc(C2CCOCC2)c(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C26H26FN3O3/c1-15(26(31)32-2)11-23-20-13-22-18(14-28-30-22)12-21(20)24(16-3-5-19(27)6-4-16)25(29-23)17-7-9-33-10-8-17/h3-6,12-15,17H,7-11H2,1-2H3,(H,28,30)/t15-/m1/s1
InChIKeyNBSBMOZOZFBOPL-OAHLLOKOSA-N
XLogP5.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate (CID 167439663) is methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate is COC(=O)[C@H](C)Cc1nc(C2CCOCC2)c(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate?
The InChIKey is NBSBMOZOZFBOPL-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-15(26(31)32-2)11-23-20-13-22-18(14-28-30-22)12-21(20)24(16-3-5-19(27)6-4-16)25(29-23)17-7-9-33-10-8-17/h3-6,12-15,17H,7-11H2,1-2H3,(H,28,30)/t15-/m1/s1.
What are the key properties of methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate?
methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate has a molecular weight of 447.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate is sourced from PubChem (CID 167439663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).