8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one

C28H25F3N6O2 — CID 133053811

About 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one

8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 133053811) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

• Compound Name: 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one
• PubChem CID: 133053811
• Molecular Formula: C28H25F3N6O2
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.20
• IUPAC Name: 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one
• SMILES: COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNC(C(F)(F)F)C3)cc2)c(=O)n4C)cn1
• InChI: InChI=1S/C28H25F3N6O2/c1-35-23-15-33-22-9-3-17(18-4-10-25(39-2)34-14-18)13-21(22)26(23)37(27(35)38)20-7-5-19(6-8-20)36-12-11-32-24(16-36)28(29,30)31/h3-10,13-15,24,32H,11-12,16H2,1-2H3
• InChIKey: OZZKIDQZIPMFBM-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one?

The IUPAC name of 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one (CID 133053811) is 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one.

What is the SMILES notation for 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one?

The canonical SMILES for 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one is COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNC(C(F)(F)F)C3)cc2)c(=O)n4C)cn1.

What is the InChIKey of 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one?

The InChIKey is OZZKIDQZIPMFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c1-35-23-15-33-22-9-3-17(18-4-10-25(39-2)34-14-18)13-21(22)26(23)37(27(35)38)20-7-5-19(6-8-20)36-12-11-32-24(16-36)28(29,30)31/h3-10,13-15,24,32H,11-12,16H2,1-2H3.

What are the key properties of 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one?

8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 534.54 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-[3-(trifluoromethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 133053811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).