3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide

C36H47FIN5O — CID 140537290

About 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide

3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide (PubChem CID 140537290) has the molecular formula C36H47FIN5O and a molecular weight of 711.71 g/mol. Its IUPAC name is 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide.

Molecular Properties

• Compound Name: 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide
• PubChem CID: 140537290
• Molecular Formula: C36H47FIN5O
• Molecular Weight: 711.71 g/mol
• Exact Mass: 711.28
• IUPAC Name: 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide
• SMILES: C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCC6(CCC[N+]6(C)C)C5)c4)ccc3F)c2)CCN1.[I-]
• InChI: InChI=1S/C36H46FN5O.HI/c1-27-23-40(17-15-38-27)24-29-7-4-9-31(19-29)33-21-28(11-12-34(33)37)22-39-35(43)32-10-5-8-30(20-32)25-41-16-14-36(26-41)13-6-18-42(36,2)3;/h4-5,7-12,19-21,27,38H,6,13-18,22-26H2,1-3H3;1H/t27-,36?;/m0./s1
• InChIKey: WVEOEZXKKXOGAH-HLMWXCTOSA-N
• XLogP: 2.04
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.71
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide?

The IUPAC name of 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide (CID 140537290) is 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide.

What is the SMILES notation for 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide?

The canonical SMILES for 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCC6(CCC[N+]6(C)C)C5)c4)ccc3F)c2)CCN1.[I-].

What is the InChIKey of 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide?

The InChIKey is WVEOEZXKKXOGAH-HLMWXCTOSA-N. The full InChI is InChI=1S/C36H46FN5O.HI/c1-27-23-40(17-15-38-27)24-29-7-4-9-31(19-29)33-21-28(11-12-34(33)37)22-39-35(43)32-10-5-8-30(20-32)25-41-16-14-36(26-41)13-6-18-42(36,2)3;/h4-5,7-12,19-21,27,38H,6,13-18,22-26H2,1-3H3;1H/t27-,36?;/m0./s1.

What are the key properties of 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide?

3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide has a molecular weight of 711.71 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,1-dimethyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide iodide is sourced from PubChem (CID 140537290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).