3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide

C22H27N5O7 — CID 127252639

About 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide

3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide (PubChem CID 127252639) has the molecular formula C22H27N5O7 and a molecular weight of 473.49 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide
• PubChem CID: 127252639
• Molecular Formula: C22H27N5O7
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.19
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide
• SMILES: COCn1ncnc1NCCNC(=O)CC(c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C22H27N5O7/c1-13-8-17(29)20(31)21(34-13)15(14-4-5-16(28)18(9-14)33-3)10-19(30)23-6-7-24-22-25-11-26-27(22)12-32-2/h4-5,8-9,11,15,28,31H,6-7,10,12H2,1-3H3,(H,23,30)(H,24,25,26)
• InChIKey: AYZYCZVEUXHFKD-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 160.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide?

The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide (CID 127252639) is 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide.

What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide?

The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide is COCn1ncnc1NCCNC(=O)CC(c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O.

What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide?

The InChIKey is AYZYCZVEUXHFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O7/c1-13-8-17(29)20(31)21(34-13)15(14-4-5-16(28)18(9-14)33-3)10-19(30)23-6-7-24-22-25-11-26-27(22)12-32-2/h4-5,8-9,11,15,28,31H,6-7,10,12H2,1-3H3,(H,23,30)(H,24,25,26).

What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide?

3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide has a molecular weight of 473.49 g/mol, XLogP of 1.31, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-[[2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]propanamide is sourced from PubChem (CID 127252639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).