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

C23H29N3O3 — CID 169390908

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

ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate (PubChem CID 169390908) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
• PubChem CID: 169390908
• Molecular Formula: C23H29N3O3
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.22
• IUPAC Name: ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(CN2CCCC(C)C2)c1
• InChI: InChI=1S/C23H29N3O3/c1-4-28-23(27)20-16(3)29-22(25)19(12-24)21(20)18-9-5-8-17(11-18)14-26-10-6-7-15(2)13-26/h5,8-9,11,15,21H,4,6-7,10,13-14,25H2,1-3H3
• InChIKey: WFFYKQDSMXFXMT-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate (CID 169390908) is ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate.

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

The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(CN2CCCC(C)C2)c1.

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

The InChIKey is WFFYKQDSMXFXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-28-23(27)20-16(3)29-22(25)19(12-24)21(20)18-9-5-8-17(11-18)14-26-10-6-7-15(2)13-26/h5,8-9,11,15,21H,4,6-7,10,13-14,25H2,1-3H3.

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

ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).