(1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C40H27NO5 — CID 98070544

About (1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

(1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 98070544) has the molecular formula C40H27NO5 and a molecular weight of 601.66 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 98070544
• Molecular Formula: C40H27NO5
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.19
• IUPAC Name: (1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• SMILES: O=C1[C@H]2[C@H](C(=O)N1c1ccc3c(c1)OCO3)[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C40H27NO5/c42-36-34-35(37(43)41(36)29-21-22-30-31(23-29)46-24-45-30)40(28-19-11-4-12-20-28)33(26-15-7-2-8-16-26)32(25-13-5-1-6-14-25)39(34,38(40)44)27-17-9-3-10-18-27/h1-23,34-35H,24H2/t34-,35-,39-,40-/m1/s1
• InChIKey: OAAYMUQKYATBBQ-IBALQWCTSA-N
• XLogP: 6.60
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 98070544) is (1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

What is the SMILES notation for (1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The canonical SMILES for (1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is O=C1[C@H]2[C@H](C(=O)N1c1ccc3c(c1)OCO3)[C@]1(c3ccccc3)C(=O)[C@]2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.

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

The InChIKey is OAAYMUQKYATBBQ-IBALQWCTSA-N. The full InChI is InChI=1S/C40H27NO5/c42-36-34-35(37(43)41(36)29-21-22-30-31(23-29)46-24-45-30)40(28-19-11-4-12-20-28)33(26-15-7-2-8-16-26)32(25-13-5-1-6-14-25)39(34,38(40)44)27-17-9-3-10-18-27/h1-23,34-35H,24H2/t34-,35-,39-,40-/m1/s1.

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

(1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 601.66 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 98070544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).