1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid

C30H34F3N5O4 — CID 118523405

About 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid

1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118523405) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 118523405
• Molecular Formula: C30H34F3N5O4
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.26
• IUPAC Name: 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(=O)n(C2CCC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3ncc21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H33N5O2.C2HF3O2/c1-31-25-19-29-24-11-9-20(17-23(24)27(25)33(28(31)34)22-7-5-8-22)21-10-12-26(30-18-21)35-16-6-15-32-13-3-2-4-14-32;3-2(4,5)1(6)7/h9-12,17-19,22H,2-8,13-16H2,1H3;(H,6,7)
• InChIKey: WZRCFXLERDSRHK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid (CID 118523405) is 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3ncc21.O=C(O)C(F)(F)F.

What is the InChIKey of 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is WZRCFXLERDSRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2.C2HF3O2/c1-31-25-19-29-24-11-9-20(17-23(24)27(25)33(28(31)34)22-7-5-8-22)21-10-12-26(30-18-21)35-16-6-15-32-13-3-2-4-14-32;3-2(4,5)1(6)7/h9-12,17-19,22H,2-8,13-16H2,1H3;(H,6,7).

What are the key properties of 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid?

1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 585.63 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-3-methyl-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118523405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).