4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide

C30H41N5O5 — CID 69239443

About 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide

4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide (PubChem CID 69239443) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide
• PubChem CID: 69239443
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide
• SMILES: CCc1c(CO)cccc1Nc1c(C(N)=O)cnc2cc(OCCCN(C(=O)NC(C)C)C(C)C)c(OC)cc12
• InChI: InChI=1S/C30H41N5O5/c1-7-21-20(17-36)10-8-11-24(21)34-28-22-14-26(39-6)27(15-25(22)32-16-23(28)29(31)37)40-13-9-12-35(19(4)5)30(38)33-18(2)3/h8,10-11,14-16,18-19,36H,7,9,12-13,17H2,1-6H3,(H2,31,37)(H,32,34)(H,33,38)
• InChIKey: AXOZSLDAJHKJJH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 139.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide?

The IUPAC name of 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide (CID 69239443) is 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide.

What is the SMILES notation for 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide?

The canonical SMILES for 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide is CCc1c(CO)cccc1Nc1c(C(N)=O)cnc2cc(OCCCN(C(=O)NC(C)C)C(C)C)c(OC)cc12.

What is the InChIKey of 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide?

The InChIKey is AXOZSLDAJHKJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-7-21-20(17-36)10-8-11-24(21)34-28-22-14-26(39-6)27(15-25(22)32-16-23(28)29(31)37)40-13-9-12-35(19(4)5)30(38)33-18(2)3/h8,10-11,14-16,18-19,36H,7,9,12-13,17H2,1-6H3,(H2,31,37)(H,32,34)(H,33,38).

What are the key properties of 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide?

4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 4.74, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-[propan-2-yl(propan-2-ylcarbamoyl)amino]propoxy]quinoline-3-carboxamide is sourced from PubChem (CID 69239443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).