3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

C22H26N2O7 — CID 110207313

About 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide

3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide (PubChem CID 110207313) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

• Compound Name: 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
• PubChem CID: 110207313
• Molecular Formula: C22H26N2O7
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.17
• IUPAC Name: 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
• SMILES: COc1cc(C(CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc2c1OCO2
• InChI: InChI=1S/C22H26N2O7/c1-28-17-7-13(8-18-22(17)30-12-29-18)15(10-19(23)26)21-20(27)16(25)9-14(31-21)11-24-5-3-2-4-6-24/h7-9,15,27H,2-6,10-12H2,1H3,(H2,23,26)
• InChIKey: ZSHKXAPIENXKCM-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 124.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The IUPAC name of 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide (CID 110207313) is 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide.

What is the SMILES notation for 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The canonical SMILES for 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide is COc1cc(C(CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc2c1OCO2.

What is the InChIKey of 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

The InChIKey is ZSHKXAPIENXKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-28-17-7-13(8-18-22(17)30-12-29-18)15(10-19(23)26)21-20(27)16(25)9-14(31-21)11-24-5-3-2-4-6-24/h7-9,15,27H,2-6,10-12H2,1H3,(H2,23,26).

What are the key properties of 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide?

3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide has a molecular weight of 430.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 110207313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).