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

C33H31F3N6O5 — CID 158439608

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

8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid (PubChem CID 158439608) has the molecular formula C33H31F3N6O5 and a molecular weight of 648.64 g/mol. Its IUPAC name is 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid.

Molecular Properties

• Compound Name: 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid
• PubChem CID: 158439608
• Molecular Formula: C33H31F3N6O5
• Molecular Weight: 648.64 g/mol
• Exact Mass: 648.23
• IUPAC Name: 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid
• SMILES: CC(=O)/C=C\C(=O)O.COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1
• InChI: InChI=1S/C28H25F3N6O2.C5H6O3/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;1-4(6)2-3-5(7)8/h3-8,13-16,32H,9-12H2,1-2H3;2-3H,1H3,(H,7,8)/b;3-2-
• InChIKey: HCQMYMXHSDLGQB-AHNKWOMYSA-N
• XLogP: 4.59
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid (CID 158439608) is 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid.

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

The canonical SMILES for 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid is CC(=O)/C=C\C(=O)O.COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1.

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

The InChIKey is HCQMYMXHSDLGQB-AHNKWOMYSA-N. The full InChI is InChI=1S/C28H25F3N6O2.C5H6O3/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;1-4(6)2-3-5(7)8/h3-8,13-16,32H,9-12H2,1-2H3;2-3H,1H3,(H,7,8)/b;3-2-.

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

8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid has a molecular weight of 648.64 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid is sourced from PubChem (CID 158439608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).