ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile

C33H38N6 — CID 143915939

About ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile

ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile (PubChem CID 143915939) has the molecular formula C33H38N6 and a molecular weight of 518.71 g/mol. Its IUPAC name is ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile
• PubChem CID: 143915939
• Molecular Formula: C33H38N6
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.32
• IUPAC Name: ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile
• SMILES: CC.CCN(CCCc1ccc2ncc3[nH]nc(-c4ccc(CC(C)(C)C#N)cc4)c3c2c1)c1ccncc1
• InChI: InChI=1S/C31H32N6.C2H6/c1-4-37(25-13-15-33-16-14-25)17-5-6-22-9-12-27-26(18-22)29-28(20-34-27)35-36-30(29)24-10-7-23(8-11-24)19-31(2,3)21-32;1-2/h7-16,18,20H,4-6,17,19H2,1-3H3,(H,35,36);1-2H3
• InChIKey: XAOYVXYHQCLUBU-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile?

The IUPAC name of ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile (CID 143915939) is ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile.

What is the SMILES notation for ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile?

The canonical SMILES for ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile is CC.CCN(CCCc1ccc2ncc3[nH]nc(-c4ccc(CC(C)(C)C#N)cc4)c3c2c1)c1ccncc1.

What is the InChIKey of ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile?

The InChIKey is XAOYVXYHQCLUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6.C2H6/c1-4-37(25-13-15-33-16-14-25)17-5-6-22-9-12-27-26(18-22)29-28(20-34-27)35-36-30(29)24-10-7-23(8-11-24)19-31(2,3)21-32;1-2/h7-16,18,20H,4-6,17,19H2,1-3H3,(H,35,36);1-2H3.

What are the key properties of ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile?

ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile has a molecular weight of 518.71 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[4-[8-[3-[ethyl(pyridin-4-yl)amino]propyl]-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 143915939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).