methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate

C28H30N2O7 — CID 102564751

About methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate

methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate (PubChem CID 102564751) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate
• PubChem CID: 102564751
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate
• SMILES: COC(=O)CC(c1ccccc1OC)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O
• InChI: InChI=1S/C28H30N2O7/c1-35-24-8-4-3-6-20(24)21(12-26(33)36-2)28-27(34)23(31)11-19(37-28)16-29-13-17-10-18(15-29)22-7-5-9-25(32)30(22)14-17/h3-9,11,17-18,21,34H,10,12-16H2,1-2H3/t17-,18+,21?/m1/s1
• InChIKey: UWBTVLSCNQZHQI-IZKAZRHKSA-N
• XLogP: 2.83
• TPSA: 111.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.83
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-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate?

The IUPAC name of methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate (CID 102564751) is methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate.

What is the SMILES notation for methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate?

The canonical SMILES for methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate is COC(=O)CC(c1ccccc1OC)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O.

What is the InChIKey of methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate?

The InChIKey is UWBTVLSCNQZHQI-IZKAZRHKSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-35-24-8-4-3-6-20(24)21(12-26(33)36-2)28-27(34)23(31)11-19(37-28)16-29-13-17-10-18(15-29)22-7-5-9-25(32)30(22)14-17/h3-9,11,17-18,21,34H,10,12-16H2,1-2H3/t17-,18+,21?/m1/s1.

What are the key properties of methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate?

methyl 3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate has a molecular weight of 506.56 g/mol, XLogP of 2.83, 7 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-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 102564751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).