5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one

C28H27ClN4O4 — CID 162682292

About 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one

5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one (PubChem CID 162682292) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one.

Molecular Properties

• Compound Name: 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one
• PubChem CID: 162682292
• Molecular Formula: C28H27ClN4O4
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.17
• IUPAC Name: 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one
• SMILES: COc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC4CCC(=O)NC4)ccc23)c(OC)c1
• InChI: InChI=1S/C28H27ClN4O4/c1-35-20-6-3-18(27(13-20)36-2)14-30-25-16-32-33-24-11-17(4-8-22(24)25)23-12-19(29)5-9-26(23)37-21-7-10-28(34)31-15-21/h3-6,8-9,11-13,16,21H,7,10,14-15H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: LYWDGZNORREFFF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one?

The IUPAC name of 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one (CID 162682292) is 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one.

What is the SMILES notation for 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one?

The canonical SMILES for 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one is COc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC4CCC(=O)NC4)ccc23)c(OC)c1.

What is the InChIKey of 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one?

The InChIKey is LYWDGZNORREFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-35-20-6-3-18(27(13-20)36-2)14-30-25-16-32-33-24-11-17(4-8-22(24)25)23-12-19(29)5-9-26(23)37-21-7-10-28(34)31-15-21/h3-6,8-9,11-13,16,21H,7,10,14-15H2,1-2H3,(H,30,33)(H,31,34).

What are the key properties of 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one?

5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one has a molecular weight of 519.00 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one is sourced from PubChem (CID 162682292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).