1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C29H34FN3O6 — CID 175123407

About 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 175123407) has the molecular formula C29H34FN3O6 and a molecular weight of 539.60 g/mol. Its IUPAC name is 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 175123407
• Molecular Formula: C29H34FN3O6
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.24
• IUPAC Name: 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C=CC(=O)c2cc3cc(F)c(N4CCN(C)CC4)c(OC(C)C)c3[n+]([O-])c2)cc(OC)c1OC
• InChI: InChI=1S/C29H34FN3O6/c1-18(2)39-29-26-20(16-22(30)27(29)32-11-9-31(3)10-12-32)15-21(17-33(26)35)23(34)8-7-19-13-24(36-4)28(38-6)25(14-19)37-5/h7-8,13-18H,9-12H2,1-6H3
• InChIKey: DTUPOAYOZQAGQJ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 87.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 175123407) is 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2cc3cc(F)c(N4CCN(C)CC4)c(OC(C)C)c3[n+]([O-])c2)cc(OC)c1OC.

What is the InChIKey of 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is DTUPOAYOZQAGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O6/c1-18(2)39-29-26-20(16-22(30)27(29)32-11-9-31(3)10-12-32)15-21(17-33(26)35)23(34)8-7-19-13-24(36-4)28(38-6)25(14-19)37-5/h7-8,13-18H,9-12H2,1-6H3.

What are the key properties of 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 539.60 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-8-propan-2-yloxyquinolin-1-ium-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 175123407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).