8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione

C22H24N2O6 — CID 141165355

About 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione

8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione (PubChem CID 141165355) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione.

Molecular Properties

• Compound Name: 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione
• PubChem CID: 141165355
• Molecular Formula: C22H24N2O6
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.16
• IUPAC Name: 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione
• SMILES: C[C@H]1CCCN(CCCOc2ccc(-c3cc[n+]([O-])c4oc(=O)c(=O)oc34)cc2)C1
• InChI: InChI=1S/C22H24N2O6/c1-15-4-2-10-23(14-15)11-3-13-28-17-7-5-16(6-8-17)18-9-12-24(27)20-19(18)29-21(25)22(26)30-20/h5-9,12,15H,2-4,10-11,13-14H2,1H3/t15-/m0/s1
• InChIKey: JAHXMIMLOHKHLG-HNNXBMFYSA-N
• XLogP: 2.55
• TPSA: 99.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione?

The IUPAC name of 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione (CID 141165355) is 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione.

What is the SMILES notation for 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione?

The canonical SMILES for 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione is C[C@H]1CCCN(CCCOc2ccc(-c3cc[n+]([O-])c4oc(=O)c(=O)oc34)cc2)C1.

What is the InChIKey of 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione?

The InChIKey is JAHXMIMLOHKHLG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-15-4-2-10-23(14-15)11-3-13-28-17-7-5-16(6-8-17)18-9-12-24(27)20-19(18)29-21(25)22(26)30-20/h5-9,12,15H,2-4,10-11,13-14H2,1H3/t15-/m0/s1.

What are the key properties of 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione?

8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione has a molecular weight of 412.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione is sourced from PubChem (CID 141165355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).