6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one

C29H30F2N5O2+ — CID 174252638

About 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one

6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one (PubChem CID 174252638) has the molecular formula C29H30F2N5O2+ and a molecular weight of 518.59 g/mol. Its IUPAC name is 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one.

Molecular Properties

• Compound Name: 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one
• PubChem CID: 174252638
• Molecular Formula: C29H30F2N5O2+
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one
• SMILES: [H]/N=C(\C)c1ccc(Oc2ccnc(-c3ccc4c(c3)C(F)(F)C[N+](C=C)(C3CN(C)C3)C4=O)c2)cc1NC
• InChI: InChI=1S/C29H30F2N5O2/c1-5-36(20-15-35(4)16-20)17-29(30,31)25-12-19(6-8-24(25)28(36)37)26-13-22(10-11-34-26)38-21-7-9-23(18(2)32)27(14-21)33-3/h5-14,20,32-33H,1,15-17H2,2-4H3/q+1/b32-18+
• InChIKey: IEZKYRFUTZNIIO-KCSSXMTESA-N
• XLogP: 5.49
• TPSA: 78.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one?

The IUPAC name of 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one (CID 174252638) is 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one.

What is the SMILES notation for 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one?

The canonical SMILES for 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one is [H]/N=C(\C)c1ccc(Oc2ccnc(-c3ccc4c(c3)C(F)(F)C[N+](C=C)(C3CN(C)C3)C4=O)c2)cc1NC.

What is the InChIKey of 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one?

The InChIKey is IEZKYRFUTZNIIO-KCSSXMTESA-N. The full InChI is InChI=1S/C29H30F2N5O2/c1-5-36(20-15-35(4)16-20)17-29(30,31)25-12-19(6-8-24(25)28(36)37)26-13-22(10-11-34-26)38-21-7-9-23(18(2)32)27(14-21)33-3/h5-14,20,32-33H,1,15-17H2,2-4H3/q+1/b32-18+.

What are the key properties of 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one?

6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one has a molecular weight of 518.59 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-ethanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-ethenyl-4,4-difluoro-2-(1-methylazetidin-3-yl)-3H-isoquinolin-2-ium-1-one is sourced from PubChem (CID 174252638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).