7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one

C30H35FN5O+ — CID 156752832

About 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one

7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one (PubChem CID 156752832) has the molecular formula C30H35FN5O+ and a molecular weight of 500.64 g/mol. Its IUPAC name is 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one.

Molecular Properties

• Compound Name: 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one
• PubChem CID: 156752832
• Molecular Formula: C30H35FN5O+
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one
• SMILES: Cc1ccc(N2CCC[C@H](N(CC3=C[N+](C)(C)c4cc(F)ccc4C3=O)Cc3ccnc(C)c3)C2)cn1
• InChI: InChI=1S/C30H35FN5O/c1-21-7-9-26(16-33-21)34-13-5-6-27(19-34)35(17-23-11-12-32-22(2)14-23)18-24-20-36(3,4)29-15-25(31)8-10-28(29)30(24)37/h7-12,14-16,20,27H,5-6,13,17-19H2,1-4H3/q+1/t27-/m0/s1
• InChIKey: FGOOFSLJVOXNLX-MHZLTWQESA-N
• XLogP: 5.05
• TPSA: 49.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one?

The IUPAC name of 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one (CID 156752832) is 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one.

What is the SMILES notation for 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one?

The canonical SMILES for 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one is Cc1ccc(N2CCC[C@H](N(CC3=C[N+](C)(C)c4cc(F)ccc4C3=O)Cc3ccnc(C)c3)C2)cn1.

What is the InChIKey of 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one?

The InChIKey is FGOOFSLJVOXNLX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35FN5O/c1-21-7-9-26(16-33-21)34-13-5-6-27(19-34)35(17-23-11-12-32-22(2)14-23)18-24-20-36(3,4)29-15-25(31)8-10-28(29)30(24)37/h7-12,14-16,20,27H,5-6,13,17-19H2,1-4H3/q+1/t27-/m0/s1.

What are the key properties of 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one?

7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one has a molecular weight of 500.64 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-1,1-dimethyl-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-1-ium-4-one is sourced from PubChem (CID 156752832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).