methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate

C27H27N3O7 — CID 127253059

About methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate

methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate (PubChem CID 127253059) has the molecular formula C27H27N3O7 and a molecular weight of 505.53 g/mol. Its IUPAC name is methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate
• PubChem CID: 127253059
• Molecular Formula: C27H27N3O7
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.18
• IUPAC Name: methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate
• SMILES: COC(=O)CC(c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O
• InChI: InChI=1S/C27H27N3O7/c1-16-12-21(31)25(26(33)30(16)11-10-19-14-28-15-29-19)20(13-24(32)35-2)23-9-8-22(37-23)17-4-6-18(7-5-17)27(34)36-3/h4-9,12,14-15,20,31H,10-11,13H2,1-3H3,(H,28,29)
• InChIKey: XSYKCIHESZSDAM-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 136.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate (CID 127253059) is methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate is COC(=O)CC(c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O.

What is the InChIKey of methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate?

The InChIKey is XSYKCIHESZSDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7/c1-16-12-21(31)25(26(33)30(16)11-10-19-14-28-15-29-19)20(13-24(32)35-2)23-9-8-22(37-23)17-4-6-18(7-5-17)27(34)36-3/h4-9,12,14-15,20,31H,10-11,13H2,1-3H3,(H,28,29).

What are the key properties of methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate?

methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate has a molecular weight of 505.53 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate is sourced from PubChem (CID 127253059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).