2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile

C30H23N5 — CID 58412441

IUPAC2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile
SMILESCn1nc(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C30H23N5/c1-30(2,18-31)23-11-8-19(9-12-23)29-28-24-15-20(10-13-26(24)33-17-27(28)35(3)34-29)22-14-21-6-4-5-7-25(21)32-16-22/h4-17H,1-3H3
InChIKeyFREBWORORSLJOE-UHFFFAOYSA-N
MW453.55 g/mol
LogP6.80
Rot. Bonds3

About 2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile

2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile (PubChem CID 58412441) has the molecular formula C30H23N5 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile
PubChem CID58412441
Molecular FormulaC30H23N5
Molecular Weight453.55 g/mol
Exact Mass453.20
IUPAC Name2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile
SMILESCn1nc(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChIInChI=1S/C30H23N5/c1-30(2,18-31)23-11-8-19(9-12-23)29-28-24-15-20(10-13-26(24)33-17-27(28)35(3)34-29)22-14-21-6-4-5-7-25(21)32-16-22/h4-17H,1-3H3
InChIKeyFREBWORORSLJOE-UHFFFAOYSA-N
XLogP6.80
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile (CID 58412441) is 2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile is Cn1nc(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21.
What is the InChIKey of 2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile?
The InChIKey is FREBWORORSLJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5/c1-30(2,18-31)23-11-8-19(9-12-23)29-28-24-15-20(10-13-26(24)33-17-27(28)35(3)34-29)22-14-21-6-4-5-7-25(21)32-16-22/h4-17H,1-3H3.
What are the key properties of 2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile?
2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile has a molecular weight of 453.55 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(3-methyl-8-quinolin-3-ylpyrazolo[3,4-c]quinolin-1-yl)phenyl]propanenitrile is sourced from PubChem (CID 58412441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).