N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid

C25H23F3N4O4 — CID 118384117

About N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118384117) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118384117
• Molecular Formula: C25H23F3N4O4
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.17
• IUPAC Name: N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(N(C)C(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22N4O2.C2HF3O2/c1-25-11-9-17(14-25)26(2)22(28)18-8-5-10-27-21(18)24-20-13-16-7-4-3-6-15(16)12-19(20)23(27)29;3-2(4,5)1(6)7/h3-8,10,12-13,17H,9,11,14H2,1-2H3;(H,6,7)
• InChIKey: RFDWUELJPPJPDL-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118384117) is N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid is CN1CCC(N(C)C(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is RFDWUELJPPJPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2.C2HF3O2/c1-25-11-9-17(14-25)26(2)22(28)18-8-5-10-27-21(18)24-20-13-16-7-4-3-6-15(16)12-19(20)23(27)29;3-2(4,5)1(6)7/h3-8,10,12-13,17H,9,11,14H2,1-2H3;(H,6,7).

What are the key properties of N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid?

N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 500.48 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118384117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).