methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate

C29H26N2O6 — CID 99981468

About methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate

methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate (PubChem CID 99981468) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate
• PubChem CID: 99981468
• Molecular Formula: C29H26N2O6
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.18
• IUPAC Name: methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1
• InChI: InChI=1S/C29H26N2O6/c1-36-29(35)19-7-5-17(6-8-19)12-25-27(34)21-9-10-24(32)22(28(21)37-25)16-30-13-18-11-20(15-30)23-3-2-4-26(33)31(23)14-18/h2-10,12,18,20,32H,11,13-16H2,1H3/b25-12-/t18-,20+/m0/s1
• InChIKey: IPJONUOGMNCCPI-ROSLMWAESA-N
• XLogP: 3.58
• TPSA: 98.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate (CID 99981468) is methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate.

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

The canonical SMILES for methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1.

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

The InChIKey is IPJONUOGMNCCPI-ROSLMWAESA-N. The full InChI is InChI=1S/C29H26N2O6/c1-36-29(35)19-7-5-17(6-8-19)12-25-27(34)21-9-10-24(32)22(28(21)37-25)16-30-13-18-11-20(15-30)23-3-2-4-26(33)31(23)14-18/h2-10,12,18,20,32H,11,13-16H2,1H3/b25-12-/t18-,20+/m0/s1.

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

methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate has a molecular weight of 498.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate is sourced from PubChem (CID 99981468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).