4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide

C26H28N4O4P2 — CID 170005576

About 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide

4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide (PubChem CID 170005576) has the molecular formula C26H28N4O4P2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 170005576
• Molecular Formula: C26H28N4O4P2
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.16
• IUPAC Name: 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide
• SMILES: CCOc1ccncc1C(=O)Nc1cc(P)c(Oc2ccnc3cc(OCCNC)ccc23)c(P)c1
• InChI: InChI=1S/C26H28N4O4P2/c1-3-32-21-6-8-28-15-19(21)26(31)30-16-12-23(35)25(24(36)13-16)34-22-7-9-29-20-14-17(4-5-18(20)22)33-11-10-27-2/h4-9,12-15,27H,3,10-11,35-36H2,1-2H3,(H,30,31)
• InChIKey: PNFXTNWJNUNSNU-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide (CID 170005576) is 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide is CCOc1ccncc1C(=O)Nc1cc(P)c(Oc2ccnc3cc(OCCNC)ccc23)c(P)c1.

What is the InChIKey of 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide?

The InChIKey is PNFXTNWJNUNSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4P2/c1-3-32-21-6-8-28-15-19(21)26(31)30-16-12-23(35)25(24(36)13-16)34-22-7-9-29-20-14-17(4-5-18(20)22)33-11-10-27-2/h4-9,12-15,27H,3,10-11,35-36H2,1-2H3,(H,30,31).

What are the key properties of 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide?

4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide has a molecular weight of 522.48 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-3,5-bis(phosphanyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 170005576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).