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

C30H28N6O — CID 58412522

IUPAC2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCn1nc(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4ccc(N5CCOCC5)nc4)ccc3ncc21
InChIInChI=1S/C30H28N6O/c1-30(2,19-31)23-8-4-20(5-9-23)29-28-24-16-21(6-10-25(24)32-18-26(28)35(3)34-29)22-7-11-27(33-17-22)36-12-14-37-15-13-36/h4-11,16-18H,12-15H2,1-3H3
InChIKeyVYSBDPYWXUKYDP-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.49
Rot. Bonds4

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

2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412522) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID58412522
Molecular FormulaC30H28N6O
Molecular Weight488.60 g/mol
Exact Mass488.23
IUPAC Name2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCn1nc(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4ccc(N5CCOCC5)nc4)ccc3ncc21
InChIInChI=1S/C30H28N6O/c1-30(2,19-31)23-8-4-20(5-9-23)29-28-24-16-21(6-10-25(24)32-18-26(28)35(3)34-29)22-7-11-27(33-17-22)36-12-14-37-15-13-36/h4-11,16-18H,12-15H2,1-3H3
InChIKeyVYSBDPYWXUKYDP-UHFFFAOYSA-N
XLogP5.49
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412522) is 2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is Cn1nc(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4ccc(N5CCOCC5)nc4)ccc3ncc21.
What is the InChIKey of 2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is VYSBDPYWXUKYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-30(2,19-31)23-8-4-20(5-9-23)29-28-24-16-21(6-10-25(24)32-18-26(28)35(3)34-29)22-7-11-27(33-17-22)36-12-14-37-15-13-36/h4-11,16-18H,12-15H2,1-3H3.
What are the key properties of 2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 488.60 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-methyl-8-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).