methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate

C20H26N2O5 — CID 51887108

About methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate

methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate (PubChem CID 51887108) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate
• PubChem CID: 51887108
• Molecular Formula: C20H26N2O5
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.18
• IUPAC Name: methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate
• SMILES: COC(=O)c1cc(C#N)c(=O)n(CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
• InChI: InChI=1S/C20H26N2O5/c1-12(2)16-6-5-13(3)7-17(16)27-18(23)11-22-10-15(20(25)26-4)8-14(9-21)19(22)24/h8,10,12-13,16-17H,5-7,11H2,1-4H3/t13-,16+,17-/m1/s1
• InChIKey: AMEKPINLECEOCZ-XOKHGSTOSA-N
• XLogP: 2.51
• TPSA: 98.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate?

The IUPAC name of methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate (CID 51887108) is methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate.

What is the SMILES notation for methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate?

The canonical SMILES for methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate is COC(=O)c1cc(C#N)c(=O)n(CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.

What is the InChIKey of methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate?

The InChIKey is AMEKPINLECEOCZ-XOKHGSTOSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12(2)16-6-5-13(3)7-17(16)27-18(23)11-22-10-15(20(25)26-4)8-14(9-21)19(22)24/h8,10,12-13,16-17H,5-7,11H2,1-4H3/t13-,16+,17-/m1/s1.

What are the key properties of methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate?

methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 51887108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).