N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide

C33H26N6O — CID 44594634

About N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide

N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide (PubChem CID 44594634) has the molecular formula C33H26N6O and a molecular weight of 522.61 g/mol. Its IUPAC name is N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide
• PubChem CID: 44594634
• Molecular Formula: C33H26N6O
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.22
• IUPAC Name: N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide
• SMILES: CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5ccc(C(=O)NCc6ccccc6)nc5)cc4c23)cc1
• InChI: InChI=1S/C33H26N6O/c1-33(2,20-34)25-12-8-22(9-13-25)31-30-26-16-23(10-14-27(26)36-19-29(30)38-39-31)24-11-15-28(35-18-24)32(40)37-17-21-6-4-3-5-7-21/h3-16,18-19H,17H2,1-2H3,(H,37,40)(H,38,39)
• InChIKey: FVWUKARAPQNGCX-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide?

The IUPAC name of N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide (CID 44594634) is N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide?

The canonical SMILES for N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide is CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5ccc(C(=O)NCc6ccccc6)nc5)cc4c23)cc1.

What is the InChIKey of N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide?

The InChIKey is FVWUKARAPQNGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O/c1-33(2,20-34)25-12-8-22(9-13-25)31-30-26-16-23(10-14-27(26)36-19-29(30)38-39-31)24-11-15-28(35-18-24)32(40)37-17-21-6-4-3-5-7-21/h3-16,18-19H,17H2,1-2H3,(H,37,40)(H,38,39).

What are the key properties of N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide?

N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 44594634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).