methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C26H26N2O7 — CID 124917823

About methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 124917823) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 124917823
• Molecular Formula: C26H26N2O7
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.17
• IUPAC Name: methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• SMILES: COC(=O)c1c[nH]c(=O)c([C@H](CC(N)=O)c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c1O
• InChI: InChI=1S/C26H26N2O7/c1-33-26(32)20-14-28-25(31)23(24(20)30)19(13-22(27)29)16-3-5-18(6-4-16)34-10-8-15-2-7-21-17(12-15)9-11-35-21/h2-7,12,14,19H,8-11,13H2,1H3,(H2,27,29)(H2,28,30,31)/t19-/m1/s1
• InChIKey: YJIFHTDKKQMPIK-LJQANCHMSA-N
• XLogP: 2.43
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 124917823) is methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c([C@H](CC(N)=O)c2ccc(OCCc3ccc4c(c3)CCO4)cc2)c1O.

What is the InChIKey of methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The InChIKey is YJIFHTDKKQMPIK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-33-26(32)20-14-28-25(31)23(24(20)30)19(13-22(27)29)16-3-5-18(6-4-16)34-10-8-15-2-7-21-17(12-15)9-11-35-21/h2-7,12,14,19H,8-11,13H2,1H3,(H2,27,29)(H2,28,30,31)/t19-/m1/s1.

What are the key properties of methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(1R)-3-amino-1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 124917823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).