ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane

C35H55N5O3 — CID 144983344

About ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane

ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane (PubChem CID 144983344) has the molecular formula C35H55N5O3 and a molecular weight of 593.86 g/mol. Its IUPAC name is ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane.

Molecular Properties

• Compound Name: ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane
• PubChem CID: 144983344
• Molecular Formula: C35H55N5O3
• Molecular Weight: 593.86 g/mol
• Exact Mass: 593.43
• IUPAC Name: ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane
• SMILES: C.CC.CCC.CCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(C)cc1C
• InChI: InChI=1S/C29H37N5O3.C3H8.C2H6.CH4/c1-6-36-26-16-24(20(2)14-21(26)3)32-29-22(18-30)19-31-25-17-28(27(35-5)15-23(25)29)37-13-7-8-34-11-9-33(4)10-12-34;1-3-2;1-2;/h14-17,19H,6-13H2,1-5H3,(H,31,32);3H2,1-2H3;1-2H3;1H4
• InChIKey: JOSKDQOVEXVMPI-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 82.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.86
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane?

The IUPAC name of ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane (CID 144983344) is ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane.

What is the SMILES notation for ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane?

The canonical SMILES for ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane is C.CC.CCC.CCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(C)cc1C.

What is the InChIKey of ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane?

The InChIKey is JOSKDQOVEXVMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3.C3H8.C2H6.CH4/c1-6-36-26-16-24(20(2)14-21(26)3)32-29-22(18-30)19-31-25-17-28(27(35-5)15-23(25)29)37-13-7-8-34-11-9-33(4)10-12-34;1-3-2;1-2;/h14-17,19H,6-13H2,1-5H3,(H,31,32);3H2,1-2H3;1-2H3;1H4.

What are the key properties of ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane?

ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane has a molecular weight of 593.86 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane is sourced from PubChem (CID 144983344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).