methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C43H33NO7 — CID 99651334

About methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 99651334) has the molecular formula C43H33NO7 and a molecular weight of 675.74 g/mol. Its IUPAC name is methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• PubChem CID: 99651334
• Molecular Formula: C43H33NO7
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.23
• IUPAC Name: methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
• SMILES: COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc(OC)cc3)=C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C43H33NO7/c1-49-32-21-17-26(18-22-32)34-35(27-19-23-33(50-2)24-20-27)43(30-14-8-5-9-15-30)37-36(42(34,41(43)48)29-12-6-4-7-13-29)38(45)44(39(37)46)31-16-10-11-28(25-31)40(47)51-3/h4-25,36-37H,1-3H3/t36-,37-,42-,43+/m1/s1
• InChIKey: DFAAFGWZWIYMSY-CKFGNHPMSA-N
• XLogP: 6.68
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.74
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The IUPAC name of methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 99651334) is methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

What is the SMILES notation for methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The canonical SMILES for methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc(OC)cc3)=C2c2ccc(OC)cc2)c1.

What is the InChIKey of methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

The InChIKey is DFAAFGWZWIYMSY-CKFGNHPMSA-N. The full InChI is InChI=1S/C43H33NO7/c1-49-32-21-17-26(18-22-32)34-35(27-19-23-33(50-2)24-20-27)43(30-14-8-5-9-15-30)37-36(42(34,41(43)48)29-12-6-4-7-13-29)38(45)44(39(37)46)31-16-10-11-28(25-31)40(47)51-3/h4-25,36-37H,1-3H3/t36-,37-,42-,43+/m1/s1.

What are the key properties of methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?

methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 675.74 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1R,2S,6S,7S)-8,9-bis(4-methoxyphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 99651334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).