ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C28H30N2O10 — CID 124896677

About ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 124896677) has the molecular formula C28H30N2O10 and a molecular weight of 554.55 g/mol. Its IUPAC name is ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 124896677
• Molecular Formula: C28H30N2O10
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.19
• IUPAC Name: ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)NCCc2ccc(O)cc2)c2cc(OC)c3c(c2OC)OCO3)c1O
• InChI: InChI=1S/C28H30N2O10/c1-4-38-28(35)19-13-30-27(34)22(23(19)33)17(12-21(32)29-10-9-15-5-7-16(31)8-6-15)18-11-20(36-2)25-26(24(18)37-3)40-14-39-25/h5-8,11,13,17,31H,4,9-10,12,14H2,1-3H3,(H,29,32)(H2,30,33,34)/t17-/m0/s1
• InChIKey: LDMHOXDTTQSLIL-KRWDZBQOSA-N
• XLogP: 2.59
• TPSA: 165.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 124896677) is ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)NCCc2ccc(O)cc2)c2cc(OC)c3c(c2OC)OCO3)c1O.

What is the InChIKey of ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The InChIKey is LDMHOXDTTQSLIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30N2O10/c1-4-38-28(35)19-13-30-27(34)22(23(19)33)17(12-21(32)29-10-9-15-5-7-16(31)8-6-15)18-11-20(36-2)25-26(24(18)37-3)40-14-39-25/h5-8,11,13,17,31H,4,9-10,12,14H2,1-3H3,(H,29,32)(H2,30,33,34)/t17-/m0/s1.

What are the key properties of ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 554.55 g/mol, XLogP of 2.59, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 124896677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).