methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate

C26H28N2O7 — CID 163080321

About methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate

methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate (PubChem CID 163080321) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
• PubChem CID: 163080321
• Molecular Formula: C26H28N2O7
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.19
• IUPAC Name: methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate
• SMILES: COC(=O)CC(c1ccc(C)o1)c1oc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C26H28N2O7/c1-15-6-7-22(34-15)19(10-24(31)33-2)26-25(32)21(29)9-18(35-26)14-27-11-16-8-17(13-27)20-4-3-5-23(30)28(20)12-16/h3-7,9,16-17,19,32H,8,10-14H2,1-2H3
• InChIKey: IFXJDPXZMUAPBH-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 115.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate?

The IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate (CID 163080321) is methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate.

What is the SMILES notation for methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate?

The canonical SMILES for methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate is COC(=O)CC(c1ccc(C)o1)c1oc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate?

The InChIKey is IFXJDPXZMUAPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-15-6-7-22(34-15)19(10-24(31)33-2)26-25(32)21(29)9-18(35-26)14-27-11-16-8-17(13-27)20-4-3-5-23(30)28(20)12-16/h3-7,9,16-17,19,32H,8,10-14H2,1-2H3.

What are the key properties of methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate?

methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate has a molecular weight of 480.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(5-methylfuran-2-yl)propanoate is sourced from PubChem (CID 163080321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).