3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

C22H23N3O7 — CID 91973698

About 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide (PubChem CID 91973698) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

• Compound Name: 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
• PubChem CID: 91973698
• Molecular Formula: C22H23N3O7
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
• SMILES: COc1cc(C(CC(=O)NCCc2cnc[nH]2)c2c(O)cc(C)oc2=O)cc2c1OCO2
• InChI: InChI=1S/C22H23N3O7/c1-12-5-16(26)20(22(28)32-12)15(8-19(27)24-4-3-14-9-23-10-25-14)13-6-17(29-2)21-18(7-13)30-11-31-21/h5-7,9-10,15,26H,3-4,8,11H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: WUEQHRAQDDCNFN-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 135.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The IUPAC name of 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide (CID 91973698) is 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide.

What is the SMILES notation for 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The canonical SMILES for 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide is COc1cc(C(CC(=O)NCCc2cnc[nH]2)c2c(O)cc(C)oc2=O)cc2c1OCO2.

What is the InChIKey of 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The InChIKey is WUEQHRAQDDCNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-12-5-16(26)20(22(28)32-12)15(8-19(27)24-4-3-14-9-23-10-25-14)13-6-17(29-2)21-18(7-13)30-11-31-21/h5-7,9-10,15,26H,3-4,8,11H2,1-2H3,(H,23,25)(H,24,27).

What are the key properties of 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide has a molecular weight of 441.44 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 91973698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).