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

C41H30N2O7 — CID 99652583

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

(1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 99652583) has the molecular formula C41H30N2O7 and a molecular weight of 662.70 g/mol. Its IUPAC name is (1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 99652583
• Molecular Formula: C41H30N2O7
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.21
• IUPAC Name: (1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(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(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C41H30N2O7/c1-49-29-21-17-25(18-22-29)33-34(26-19-23-30(50-2)24-20-26)41(28-13-7-4-8-14-28)36-35(40(33,39(41)46)27-11-5-3-6-12-27)37(44)42(38(36)45)31-15-9-10-16-32(31)43(47)48/h3-24,35-36H,1-2H3/t35-,36+,40-,41-/m1/s1
• InChIKey: BIIYWHLOULXKJD-OFRZWCKSSA-N
• XLogP: 6.80
• TPSA: 116.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.70
LogP ≤ 5	6.80
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 (1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 99652583) is (1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(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 (1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(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(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]23)cc1.

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

The InChIKey is BIIYWHLOULXKJD-OFRZWCKSSA-N. The full InChI is InChI=1S/C41H30N2O7/c1-49-29-21-17-25(18-22-29)33-34(26-19-23-30(50-2)24-20-26)41(28-13-7-4-8-14-28)36-35(40(33,39(41)46)27-11-5-3-6-12-27)37(44)42(38(36)45)31-15-9-10-16-32(31)43(47)48/h3-24,35-36H,1-2H3/t35-,36+,40-,41-/m1/s1.

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

(1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 662.70 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R)-8,9-bis(4-methoxyphenyl)-4-(2-nitrophenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 99652583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).