2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile

C32H22N4O — CID 58412502

IUPAC2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5ccc6c(c5)oc5ccccc56)cc4c23)cc1
InChIInChI=1S/C32H22N4O/c1-32(2,18-33)22-11-7-19(8-12-22)31-30-25-15-20(10-14-26(25)34-17-27(30)35-36-31)21-9-13-24-23-5-3-4-6-28(23)37-29(24)16-21/h3-17H,1-2H3,(H,35,36)
InChIKeyMEFZUMZHSXOJRP-UHFFFAOYSA-N
MW478.56 g/mol
LogP8.15
Rot. Bonds3

About 2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile

2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile (PubChem CID 58412502) has the molecular formula C32H22N4O and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
PubChem CID58412502
Molecular FormulaC32H22N4O
Molecular Weight478.56 g/mol
Exact Mass478.18
IUPAC Name2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5ccc6c(c5)oc5ccccc56)cc4c23)cc1
InChIInChI=1S/C32H22N4O/c1-32(2,18-33)22-11-7-19(8-12-22)31-30-25-15-20(10-14-26(25)34-17-27(30)35-36-31)21-9-13-24-23-5-3-4-6-28(23)37-29(24)16-21/h3-17H,1-2H3,(H,35,36)
InChIKeyMEFZUMZHSXOJRP-UHFFFAOYSA-N
XLogP8.15
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile (CID 58412502) is 2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5ccc6c(c5)oc5ccccc56)cc4c23)cc1.
What is the InChIKey of 2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
The InChIKey is MEFZUMZHSXOJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N4O/c1-32(2,18-33)22-11-7-19(8-12-22)31-30-25-15-20(10-14-26(25)34-17-27(30)35-36-31)21-9-13-24-23-5-3-4-6-28(23)37-29(24)16-21/h3-17H,1-2H3,(H,35,36).
What are the key properties of 2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile has a molecular weight of 478.56 g/mol, XLogP of 8.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-dibenzofuran-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 58412502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).