methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C21H24N2O7 — CID 110207479

About methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 110207479) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 110207479
• Molecular Formula: C21H24N2O7
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.16
• IUPAC Name: methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• SMILES: C=C(C)COc1ccc(C(CC(N)=O)c2c(O)c(C(=O)OC)c[nH]c2=O)cc1OC
• InChI: InChI=1S/C21H24N2O7/c1-11(2)10-30-15-6-5-12(7-16(15)28-3)13(8-17(22)24)18-19(25)14(21(27)29-4)9-23-20(18)26/h5-7,9,13H,1,8,10H2,2-4H3,(H2,22,24)(H2,23,25,26)
• InChIKey: IVMPQYRUVSNTDS-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 110207479) is methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is C=C(C)COc1ccc(C(CC(N)=O)c2c(O)c(C(=O)OC)c[nH]c2=O)cc1OC.

What is the InChIKey of methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The InChIKey is IVMPQYRUVSNTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-11(2)10-30-15-6-5-12(7-16(15)28-3)13(8-17(22)24)18-19(25)14(21(27)29-4)9-23-20(18)26/h5-7,9,13H,1,8,10H2,2-4H3,(H2,22,24)(H2,23,25,26).

What are the key properties of methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-amino-1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 110207479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).