ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C28H28N2O11 — CID 91973650

About ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 91973650) has the molecular formula C28H28N2O11 and a molecular weight of 568.54 g/mol. Its IUPAC name is ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 91973650
• Molecular Formula: C28H28N2O11
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.17
• IUPAC Name: ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c[nH]c(=O)c(C(CC(=O)NCc2ccc3c(c2)OCO3)c2cc(OC)c3c(c2OC)OCO3)c1O
• InChI: InChI=1S/C28H28N2O11/c1-4-37-28(34)17-11-30-27(33)22(23(17)32)15(16-8-20(35-2)25-26(24(16)36-3)41-13-40-25)9-21(31)29-10-14-5-6-18-19(7-14)39-12-38-18/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,29,31)(H2,30,32,33)
• InChIKey: LTTNZSUQEFWKQO-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 163.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 91973650) is ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(=O)c(C(CC(=O)NCc2ccc3c(c2)OCO3)c2cc(OC)c3c(c2OC)OCO3)c1O.

What is the InChIKey of ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The InChIKey is LTTNZSUQEFWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O11/c1-4-37-28(34)17-11-30-27(33)22(23(17)32)15(16-8-20(35-2)25-26(24(16)36-3)41-13-40-25)9-21(31)29-10-14-5-6-18-19(7-14)39-12-38-18/h5-8,11,15H,4,9-10,12-13H2,1-3H3,(H,29,31)(H2,30,32,33).

What are the key properties of ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 568.54 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-(1,3-benzodioxol-5-ylmethylamino)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91973650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).