2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C28H34ClN7O4 — CID 167458453

About 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 167458453) has the molecular formula C28H34ClN7O4 and a molecular weight of 568.08 g/mol. Its IUPAC name is 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 167458453
• Molecular Formula: C28H34ClN7O4
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CC(C)CC(O)C4)c(C#N)cc3Cl)ccc2n(CCN(C)C)c1=O
• InChI: InChI=1S/C28H34ClN7O4/c1-17-9-21(37)15-35(14-17)27-19(13-30)11-22(29)26(33-27)32-20-5-6-23-18(10-20)12-24(40-16-25(38)31-2)28(39)36(23)8-7-34(3)4/h5-6,10-12,17,21,37H,7-9,14-16H2,1-4H3,(H,31,38)(H,32,33)
• InChIKey: QAESWMQJSKLFSB-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 135.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 167458453) is 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CC(C)CC(O)C4)c(C#N)cc3Cl)ccc2n(CCN(C)C)c1=O.

What is the InChIKey of 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is QAESWMQJSKLFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O4/c1-17-9-21(37)15-35(14-17)27-19(13-30)11-22(29)26(33-27)32-20-5-6-23-18(10-20)12-24(40-16-25(38)31-2)28(39)36(23)8-7-34(3)4/h5-6,10-12,17,21,37H,7-9,14-16H2,1-4H3,(H,31,38)(H,32,33).

What are the key properties of 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 568.08 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 167458453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).