N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide

C28H31N3O6 — CID 135217908

About N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide

N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide (PubChem CID 135217908) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide
• PubChem CID: 135217908
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide
• SMILES: CCN(CCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2ccccc2)o1
• InChI: InChI=1S/C28H31N3O6/c1-2-31(28(35)25-13-9-20(37-25)18-36-19-7-4-3-5-8-19)16-6-15-29-17-24(33)21-10-12-23(32)27-22(21)11-14-26(34)30-27/h3-5,7-14,24,29,32-33H,2,6,15-18H2,1H3,(H,30,34)
• InChIKey: CMEWMDRWUZDZKJ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.58
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 N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide?

The IUPAC name of N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide (CID 135217908) is N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide.

What is the SMILES notation for N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide?

The canonical SMILES for N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide is CCN(CCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2ccccc2)o1.

What is the InChIKey of N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide?

The InChIKey is CMEWMDRWUZDZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-2-31(28(35)25-13-9-20(37-25)18-36-19-7-4-3-5-8-19)16-6-15-29-17-24(33)21-10-12-23(32)27-22(21)11-14-26(34)30-27/h3-5,7-14,24,29,32-33H,2,6,15-18H2,1H3,(H,30,34).

What are the key properties of N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide?

N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 3.58, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide is sourced from PubChem (CID 135217908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).