methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate

C36H36ClN7O3 — CID 161109678

About methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate

methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate (PubChem CID 161109678) has the molecular formula C36H36ClN7O3 and a molecular weight of 650.18 g/mol. Its IUPAC name is methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
• PubChem CID: 161109678
• Molecular Formula: C36H36ClN7O3
• Molecular Weight: 650.18 g/mol
• Exact Mass: 649.26
• IUPAC Name: methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate
• SMILES: COC(=O)C1CN(Cc2cnc3c(Cc4cccc(-c5cccc(NC(=O)c6nc7c(n6C)CCNC7)c5C)c4Cl)nccc3c2)C1
• InChI: InChI=1S/C36H36ClN7O3/c1-21-26(7-5-9-28(21)42-35(45)34-41-30-17-38-12-11-31(30)43(34)2)27-8-4-6-23(32(27)37)15-29-33-24(10-13-39-29)14-22(16-40-33)18-44-19-25(20-44)36(46)47-3/h4-10,13-14,16,25,38H,11-12,15,17-20H2,1-3H3,(H,42,45)
• InChIKey: UJNGSGVAIVQMRE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.18
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?

The IUPAC name of methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate (CID 161109678) is methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate.

What is the SMILES notation for methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?

The canonical SMILES for methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2cnc3c(Cc4cccc(-c5cccc(NC(=O)c6nc7c(n6C)CCNC7)c5C)c4Cl)nccc3c2)C1.

What is the InChIKey of methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?

The InChIKey is UJNGSGVAIVQMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN7O3/c1-21-26(7-5-9-28(21)42-35(45)34-41-30-17-38-12-11-31(30)43(34)2)27-8-4-6-23(32(27)37)15-29-33-24(10-13-39-29)14-22(16-40-33)18-44-19-25(20-44)36(46)47-3/h4-10,13-14,16,25,38H,11-12,15,17-20H2,1-3H3,(H,42,45).

What are the key properties of methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate?

methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate has a molecular weight of 650.18 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[8-[[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]methyl]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 161109678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).