(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C42H32N2O7 — CID 99652587

About (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99652587) has the molecular formula C42H32N2O7 and a molecular weight of 676.73 g/mol. Its IUPAC name is (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 99652587
• Molecular Formula: C42H32N2O7
• Molecular Weight: 676.73 g/mol
• Exact Mass: 676.22
• IUPAC Name: (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@]2(c2ccccc2)[C@@H]2C(=O)N(c4ccc(C)cc4[N+](=O)[O-])C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C42H32N2O7/c1-25-14-23-32(33(24-25)44(48)49)43-38(45)36-37(39(43)46)42(29-12-8-5-9-13-29)35(27-17-21-31(51-3)22-18-27)34(26-15-19-30(50-2)20-16-26)41(36,40(42)47)28-10-6-4-7-11-28/h4-24,36-37H,1-3H3/t36-,37+,41-,42-/m0/s1
• InChIKey: CENOFRZMXFMADN-FGDVEMDPSA-N
• XLogP: 7.11
• TPSA: 116.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99652587) is (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@]2(c2ccccc2)[C@@H]2C(=O)N(c4ccc(C)cc4[N+](=O)[O-])C(=O)[C@@H]23)cc1.

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

The InChIKey is CENOFRZMXFMADN-FGDVEMDPSA-N. The full InChI is InChI=1S/C42H32N2O7/c1-25-14-23-32(33(24-25)44(48)49)43-38(45)36-37(39(43)46)42(29-12-8-5-9-13-29)35(27-17-21-31(51-3)22-18-27)34(26-15-19-30(50-2)20-16-26)41(36,40(42)47)28-10-6-4-7-11-28/h4-24,36-37H,1-3H3/t36-,37+,41-,42-/m0/s1.

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

(1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 676.73 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7S)-8,9-bis(4-methoxyphenyl)-4-(4-methyl-2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 99652587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).