4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide

C22H27N5O6 — CID 21326387

About 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide

4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide (PubChem CID 21326387) has the molecular formula C22H27N5O6 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide.

Molecular Properties

• Compound Name: 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
• PubChem CID: 21326387
• Molecular Formula: C22H27N5O6
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.20
• IUPAC Name: 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
• SMILES: NC(=O)Nc1ccc(OCC(O)CNCCOc2ccc(C(N)=O)cc2)c2c1NC(=O)CC2
• InChI: InChI=1S/C22H27N5O6/c23-21(30)13-1-3-15(4-2-13)32-10-9-25-11-14(28)12-33-18-7-6-17(26-22(24)31)20-16(18)5-8-19(29)27-20/h1-4,6-7,14,25,28H,5,8-12H2,(H2,23,30)(H,27,29)(H3,24,26,31)
• InChIKey: GCHMCZNOHQYNAE-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 178.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
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-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide?

The IUPAC name of 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide (CID 21326387) is 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide.

What is the SMILES notation for 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide?

The canonical SMILES for 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide is NC(=O)Nc1ccc(OCC(O)CNCCOc2ccc(C(N)=O)cc2)c2c1NC(=O)CC2.

What is the InChIKey of 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide?

The InChIKey is GCHMCZNOHQYNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6/c23-21(30)13-1-3-15(4-2-13)32-10-9-25-11-14(28)12-33-18-7-6-17(26-22(24)31)20-16(18)5-8-19(29)27-20/h1-4,6-7,14,25,28H,5,8-12H2,(H2,23,30)(H,27,29)(H3,24,26,31).

What are the key properties of 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide?

4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide has a molecular weight of 457.49 g/mol, XLogP of 0.57, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide is sourced from PubChem (CID 21326387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).