2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

C26H21N5 — CID 58412287

IUPAC2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCc1ccc(-c2ccc3ncc4[nH]nc(-c5ccc(C(C)(C)C#N)cc5)c4c3c2)cn1
InChIInChI=1S/C26H21N5/c1-16-4-5-19(13-28-16)18-8-11-22-21(12-18)24-23(14-29-22)30-31-25(24)17-6-9-20(10-7-17)26(2,3)15-27/h4-14H,1-3H3,(H,30,31)
InChIKeySWNAVGRAMSKXCS-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.95
Rot. Bonds3

About 2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412287) has the molecular formula C26H21N5 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID58412287
Molecular FormulaC26H21N5
Molecular Weight403.49 g/mol
Exact Mass403.18
IUPAC Name2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCc1ccc(-c2ccc3ncc4[nH]nc(-c5ccc(C(C)(C)C#N)cc5)c4c3c2)cn1
InChIInChI=1S/C26H21N5/c1-16-4-5-19(13-28-16)18-8-11-22-21(12-18)24-23(14-29-22)30-31-25(24)17-6-9-20(10-7-17)26(2,3)15-27/h4-14H,1-3H3,(H,30,31)
InChIKeySWNAVGRAMSKXCS-UHFFFAOYSA-N
XLogP5.95
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412287) is 2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is Cc1ccc(-c2ccc3ncc4[nH]nc(-c5ccc(C(C)(C)C#N)cc5)c4c3c2)cn1.
What is the InChIKey of 2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is SWNAVGRAMSKXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5/c1-16-4-5-19(13-28-16)18-8-11-22-21(12-18)24-23(14-29-22)30-31-25(24)17-6-9-20(10-7-17)26(2,3)15-27/h4-14H,1-3H3,(H,30,31).
What are the key properties of 2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 403.49 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[8-(6-methyl-3-pyridinyl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).