4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one

C31H36N4O5 — CID 139462487

About 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one

4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one (PubChem CID 139462487) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one
• PubChem CID: 139462487
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one
• SMILES: Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCC(=O)N5CCN(C)CC5)nc4)ccc3c(=O)c2c1
• InChI: InChI=1S/C31H36N4O5/c1-21-17-26-30(37)25-9-8-23(19-27(25)40-31(26)28(18-21)38-16-15-33(2)3)39-24-7-5-22(32-20-24)6-10-29(36)35-13-11-34(4)12-14-35/h5,7-9,17-20H,6,10-16H2,1-4H3
• InChIKey: PHXCGPSZGOZHLH-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one?

The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one (CID 139462487) is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one.

What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one?

The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCC(=O)N5CCN(C)CC5)nc4)ccc3c(=O)c2c1.

What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one?

The InChIKey is PHXCGPSZGOZHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-21-17-26-30(37)25-9-8-23(19-27(25)40-31(26)28(18-21)38-16-15-33(2)3)39-24-7-5-22(32-20-24)6-10-29(36)35-13-11-34(4)12-14-35/h5,7-9,17-20H,6,10-16H2,1-4H3.

What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one?

4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one has a molecular weight of 544.65 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one is sourced from PubChem (CID 139462487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).