1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide

C31H39N5O9 — CID 54681027

About 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide

1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide (PubChem CID 54681027) has the molecular formula C31H39N5O9 and a molecular weight of 625.68 g/mol. Its IUPAC name is 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide
• PubChem CID: 54681027
• Molecular Formula: C31H39N5O9
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.27
• IUPAC Name: 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide
• SMILES: COCCOCCNC(=O)c1ccc(C(=O)NCCNCCNC(=O)c2cc(C)n(Cc3ccccc3)c(=O)c2O)c(O)c1O
• InChI: InChI=1S/C31H39N5O9/c1-20-18-24(27(39)31(43)36(20)19-21-6-4-3-5-7-21)30(42)34-13-11-32-10-12-33-28(40)22-8-9-23(26(38)25(22)37)29(41)35-14-15-45-17-16-44-2/h3-9,18,32,37-39H,10-17,19H2,1-2H3,(H,33,40)(H,34,42)(H,35,41)
• InChIKey: MMUQOJMQTITXPN-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 200.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide (CID 54681027) is 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide is COCCOCCNC(=O)c1ccc(C(=O)NCCNCCNC(=O)c2cc(C)n(Cc3ccccc3)c(=O)c2O)c(O)c1O.

What is the InChIKey of 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide?

The InChIKey is MMUQOJMQTITXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O9/c1-20-18-24(27(39)31(43)36(20)19-21-6-4-3-5-7-21)30(42)34-13-11-32-10-12-33-28(40)22-8-9-23(26(38)25(22)37)29(41)35-14-15-45-17-16-44-2/h3-9,18,32,37-39H,10-17,19H2,1-2H3,(H,33,40)(H,34,42)(H,35,41).

What are the key properties of 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide?

1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide has a molecular weight of 625.68 g/mol, XLogP of 0.46, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 54681027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).