8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one

C33H26N6O — CID 118298937

About 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one

8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 118298937) has the molecular formula C33H26N6O and a molecular weight of 522.61 g/mol. Its IUPAC name is 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one
• PubChem CID: 118298937
• Molecular Formula: C33H26N6O
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.22
• IUPAC Name: 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one
• SMILES: C=C(N[C@H](C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1)c1cncc2cccnc12
• InChI: InChI=1S/C33H26N6O/c1-22(29-20-34-19-27-11-8-16-35-32(27)29)37-23(2)30-17-26-10-7-9-25(15-14-24-18-36-38(3)21-24)31(26)33(40)39(30)28-12-5-4-6-13-28/h4-13,16-21,23,37H,1H2,2-3H3/t23-/m1/s1
• InChIKey: QSQDEGHUUCANDX-HSZRJFAPSA-N
• XLogP: 5.39
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one?

The IUPAC name of 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one (CID 118298937) is 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one.

What is the SMILES notation for 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one?

The canonical SMILES for 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one is C=C(N[C@H](C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1)c1cncc2cccnc12.

What is the InChIKey of 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one?

The InChIKey is QSQDEGHUUCANDX-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H26N6O/c1-22(29-20-34-19-27-11-8-16-35-32(27)29)37-23(2)30-17-26-10-7-9-25(15-14-24-18-36-38(3)21-24)31(26)33(40)39(30)28-12-5-4-6-13-28/h4-13,16-21,23,37H,1H2,2-3H3/t23-/m1/s1.

What are the key properties of 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one?

8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 522.61 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 118298937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).