ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate

C22H26N2O6 — CID 169392000

About ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392000) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
• PubChem CID: 169392000
• Molecular Formula: C22H26N2O6
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.18
• IUPAC Name: ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(OCCC2OCCCO2)c1
• InChI: InChI=1S/C22H26N2O6/c1-3-26-22(25)19-14(2)30-21(24)17(13-23)20(19)15-6-4-7-16(12-15)27-11-8-18-28-9-5-10-29-18/h4,6-7,12,18,20H,3,5,8-11,24H2,1-2H3
• InChIKey: IASKQJQJFRACEW-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?

The IUPAC name of ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169392000) is ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(OCCC2OCCCO2)c1.

What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?

The InChIKey is IASKQJQJFRACEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-3-26-22(25)19-14(2)30-21(24)17(13-23)20(19)15-6-4-7-16(12-15)27-11-8-18-28-9-5-10-29-18/h4,6-7,12,18,20H,3,5,8-11,24H2,1-2H3.

What are the key properties of ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?

ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).