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

C42H27NO9 — CID 99652717

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

4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid (PubChem CID 99652717) has the molecular formula C42H27NO9 and a molecular weight of 689.68 g/mol. Its IUPAC name is 4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
• PubChem CID: 99652717
• Molecular Formula: C42H27NO9
• Molecular Weight: 689.68 g/mol
• Exact Mass: 689.17
• IUPAC Name: 4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc4c(c3)OCO4)=C2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C42H27NO9/c44-37-35-36(38(45)43(37)28-15-11-23(12-16-28)39(46)47)42(27-9-5-2-6-10-27)34(25-14-18-30-32(20-25)52-22-50-30)33(24-13-17-29-31(19-24)51-21-49-29)41(35,40(42)48)26-7-3-1-4-8-26/h1-20,35-36H,21-22H2,(H,46,47)/t35-,36-,41-,42-/m0/s1
• InChIKey: OKVXQJRRRSILSR-YXRKCGNLSA-N
• XLogP: 6.03
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.68
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid?

The IUPAC name of 4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid (CID 99652717) is 4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid.

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

The canonical SMILES for 4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(c4ccccc4)C(=O)[C@@]3(c3ccccc3)C(c3ccc4c(c3)OCO4)=C2c2ccc3c(c2)OCO3)cc1.

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

The InChIKey is OKVXQJRRRSILSR-YXRKCGNLSA-N. The full InChI is InChI=1S/C42H27NO9/c44-37-35-36(38(45)43(37)28-15-11-23(12-16-28)39(46)47)42(27-9-5-2-6-10-27)34(25-14-18-30-32(20-25)52-22-50-30)33(24-13-17-29-31(19-24)51-21-49-29)41(35,40(42)48)26-7-3-1-4-8-26/h1-20,35-36H,21-22H2,(H,46,47)/t35-,36-,41-,42-/m0/s1.

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

4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid has a molecular weight of 689.68 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,2R,6R,7S)-8,9-bis(1,3-benzodioxol-5-yl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid is sourced from PubChem (CID 99652717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).