benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate

C40H40F2N4O6 — CID 167439671

About benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate

benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate (PubChem CID 167439671) has the molecular formula C40H40F2N4O6 and a molecular weight of 710.78 g/mol. Its IUPAC name is benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate
• PubChem CID: 167439671
• Molecular Formula: C40H40F2N4O6
• Molecular Weight: 710.78 g/mol
• Exact Mass: 710.29
• IUPAC Name: benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate
• SMILES: O=C(CN1CC(COc2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cc4cnn(C5CCCCO5)c4cc23)CC1=O)OCc1ccccc1
• InChI: InChI=1S/C40H40F2N4O6/c41-32-10-9-28(18-33(32)42)38-30-17-29-20-43-46(36-8-4-5-13-50-36)34(29)19-31(30)40(44-39(38)27-11-14-49-15-12-27)52-24-26-16-35(47)45(21-26)22-37(48)51-23-25-6-2-1-3-7-25/h1-3,6-7,9-10,17-20,26-27,36H,4-5,8,11-16,21-24H2
• InChIKey: VDNXUUZMIVYIKF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 105.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.78
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate?

The IUPAC name of benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate (CID 167439671) is benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate.

What is the SMILES notation for benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate?

The canonical SMILES for benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate is O=C(CN1CC(COc2nc(C3CCOCC3)c(-c3ccc(F)c(F)c3)c3cc4cnn(C5CCCCO5)c4cc23)CC1=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate?

The InChIKey is VDNXUUZMIVYIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N4O6/c41-32-10-9-28(18-33(32)42)38-30-17-29-20-43-46(36-8-4-5-13-50-36)34(29)19-31(30)40(44-39(38)27-11-14-49-15-12-27)52-24-26-16-35(47)45(21-26)22-37(48)51-23-25-6-2-1-3-7-25/h1-3,6-7,9-10,17-20,26-27,36H,4-5,8,11-16,21-24H2.

What are the key properties of benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate?

benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate has a molecular weight of 710.78 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[[5-(3,4-difluorophenyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinolin-8-yl]oxymethyl]-2-oxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 167439671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).