(3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide

C21H26N2O6 — CID 124878469

About (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide

(3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide (PubChem CID 124878469) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide.

Molecular Properties

• Compound Name: (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
• PubChem CID: 124878469
• Molecular Formula: C21H26N2O6
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.18
• IUPAC Name: (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide
• SMILES: COc1ccc([C@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1O
• InChI: InChI=1S/C21H26N2O6/c1-28-18-6-5-13(9-16(18)24)15(11-19(22)26)21-20(27)17(25)10-14(29-21)12-23-7-3-2-4-8-23/h5-6,9-10,15,24,27H,2-4,7-8,11-12H2,1H3,(H2,22,26)/t15-/m0/s1
• InChIKey: LARFLFPVWIHJEQ-HNNXBMFYSA-N
• XLogP: 2.05
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide?

The IUPAC name of (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide (CID 124878469) is (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide.

What is the SMILES notation for (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide?

The canonical SMILES for (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide is COc1ccc([C@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1O.

What is the InChIKey of (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide?

The InChIKey is LARFLFPVWIHJEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-28-18-6-5-13(9-16(18)24)15(11-19(22)26)21-20(27)17(25)10-14(29-21)12-23-7-3-2-4-8-23/h5-6,9-10,15,24,27H,2-4,7-8,11-12H2,1H3,(H2,22,26)/t15-/m0/s1.

What are the key properties of (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide?

(3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide has a molecular weight of 402.45 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-hydroxy-4-methoxyphenyl)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]propanamide is sourced from PubChem (CID 124878469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).