4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide

C35H35N3O5 — CID 71093322

About 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide

4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide (PubChem CID 71093322) has the molecular formula C35H35N3O5 and a molecular weight of 577.68 g/mol. Its IUPAC name is 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide
• PubChem CID: 71093322
• Molecular Formula: C35H35N3O5
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.26
• IUPAC Name: 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide
• SMILES: O=C(NCCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(COc2cccc(Cc3ccccc3)c2)cc1
• InChI: InChI=1S/C35H35N3O5/c39-31-16-14-29(30-15-17-33(41)38-34(30)31)32(40)22-36-18-5-19-37-35(42)27-12-10-25(11-13-27)23-43-28-9-4-8-26(21-28)20-24-6-2-1-3-7-24/h1-4,6-17,21,32,36,39-40H,5,18-20,22-23H2,(H,37,42)(H,38,41)/t32-/m1/s1
• InChIKey: RBFSZGCXPVJXMN-JGCGQSQUSA-N
• XLogP: 4.85
• TPSA: 123.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide?

The IUPAC name of 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide (CID 71093322) is 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide.

What is the SMILES notation for 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide?

The canonical SMILES for 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide is O=C(NCCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(COc2cccc(Cc3ccccc3)c2)cc1.

What is the InChIKey of 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide?

The InChIKey is RBFSZGCXPVJXMN-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H35N3O5/c39-31-16-14-29(30-15-17-33(41)38-34(30)31)32(40)22-36-18-5-19-37-35(42)27-12-10-25(11-13-27)23-43-28-9-4-8-26(21-28)20-24-6-2-1-3-7-24/h1-4,6-17,21,32,36,39-40H,5,18-20,22-23H2,(H,37,42)(H,38,41)/t32-/m1/s1.

What are the key properties of 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide?

4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide has a molecular weight of 577.68 g/mol, XLogP of 4.85, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-benzylphenoxy)methyl]-N-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]benzamide is sourced from PubChem (CID 71093322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).