N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide

C25H25FN4O2 — CID 143809709

About N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide

N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide (PubChem CID 143809709) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide.

Molecular Properties

• Compound Name: N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide
• PubChem CID: 143809709
• Molecular Formula: C25H25FN4O2
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.20
• IUPAC Name: N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide
• SMILES: C=C/N=C/N(CC)Cc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2
• InChI: InChI=1S/C25H25FN4O2/c1-4-27-15-30(5-2)14-20-19-11-17(10-16-6-8-18(26)9-7-16)12-28-23(19)24(31)22-21(20)13-29(3)25(22)32/h4,6-9,11-12,15,31H,1,5,10,13-14H2,2-3H3/b27-15+
• InChIKey: YVVPFQLOPPVILB-JFLMPSFJSA-N
• XLogP: 4.25
• TPSA: 69.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide?

The IUPAC name of N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide (CID 143809709) is N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide.

What is the SMILES notation for N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide?

The canonical SMILES for N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide is C=C/N=C/N(CC)Cc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.

What is the InChIKey of N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide?

The InChIKey is YVVPFQLOPPVILB-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-4-27-15-30(5-2)14-20-19-11-17(10-16-6-8-18(26)9-7-16)12-28-23(19)24(31)22-21(20)13-29(3)25(22)32/h4,6-9,11-12,15,31H,1,5,10,13-14H2,2-3H3/b27-15+.

What are the key properties of N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide?

N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide has a molecular weight of 432.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-ethenyl-N-ethyl-N-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]methyl]methanimidamide is sourced from PubChem (CID 143809709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).