methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate

C36H36ClN7O6 — CID 137292909

About methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate

methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate (PubChem CID 137292909) has the molecular formula C36H36ClN7O6 and a molecular weight of 698.18 g/mol. Its IUPAC name is methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
• PubChem CID: 137292909
• Molecular Formula: C36H36ClN7O6
• Molecular Weight: 698.18 g/mol
• Exact Mass: 697.24
• IUPAC Name: methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
• SMILES: COC(=O)C1CN(Cc2cnc3c(Nc4cccc(-c5cccc(NC(=O)c6cc(CNCCO)cn(C)c6=O)c5Cl)c4O)nccc3c2)C1
• InChI: InChI=1S/C36H36ClN7O6/c1-43-17-22(15-38-11-12-45)14-27(35(43)48)34(47)42-28-7-3-5-25(30(28)37)26-6-4-8-29(32(26)46)41-33-31-23(9-10-39-33)13-21(16-40-31)18-44-19-24(20-44)36(49)50-2/h3-10,13-14,16-17,24,38,45-46H,11-12,15,18-20H2,1-2H3,(H,39,41)(H,42,47)
• InChIKey: FOHCUOGAFPNQHE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 170.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.18
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?

The IUPAC name of methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate (CID 137292909) is methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate.

What is the SMILES notation for methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?

The canonical SMILES for methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2cnc3c(Nc4cccc(-c5cccc(NC(=O)c6cc(CNCCO)cn(C)c6=O)c5Cl)c4O)nccc3c2)C1.

What is the InChIKey of methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?

The InChIKey is FOHCUOGAFPNQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN7O6/c1-43-17-22(15-38-11-12-45)14-27(35(43)48)34(47)42-28-7-3-5-25(30(28)37)26-6-4-8-29(32(26)46)41-33-31-23(9-10-39-33)13-21(16-40-31)18-44-19-24(20-44)36(49)50-2/h3-10,13-14,16-17,24,38,45-46H,11-12,15,18-20H2,1-2H3,(H,39,41)(H,42,47).

What are the key properties of methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?

methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate has a molecular weight of 698.18 g/mol, XLogP of 4.04, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[8-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carbonyl]amino]phenyl]-2-hydroxyanilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 137292909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).