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

C42H33NO5 — CID 98068704

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

(1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 98068704) has the molecular formula C42H33NO5 and a molecular weight of 631.73 g/mol. Its IUPAC name is (1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

• Compound Name: (1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
• PubChem CID: 98068704
• Molecular Formula: C42H33NO5
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.24
• IUPAC Name: (1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-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(c4cccc(C)c4)C(=O)[C@@H]23)cc1
• InChI: InChI=1S/C42H33NO5/c1-26-11-10-16-31(25-26)43-38(44)36-37(39(43)45)42(30-14-8-5-9-15-30)35(28-19-23-33(48-3)24-20-28)34(27-17-21-32(47-2)22-18-27)41(36,40(42)46)29-12-6-4-7-13-29/h4-25,36-37H,1-3H3/t36-,37+,41-,42-/m0/s1
• InChIKey: CKXKFRYXHXZPIE-FGDVEMDPSA-N
• XLogP: 7.20
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	7.20
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 (1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?

The IUPAC name of (1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 98068704) is (1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

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

The canonical SMILES for (1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-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(c4cccc(C)c4)C(=O)[C@@H]23)cc1.

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

The InChIKey is CKXKFRYXHXZPIE-FGDVEMDPSA-N. The full InChI is InChI=1S/C42H33NO5/c1-26-11-10-16-31(25-26)43-38(44)36-37(39(43)45)42(30-14-8-5-9-15-30)35(28-19-23-33(48-3)24-20-28)34(27-17-21-32(47-2)22-18-27)41(36,40(42)46)29-12-6-4-7-13-29/h4-25,36-37H,1-3H3/t36-,37+,41-,42-/m0/s1.

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

(1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 631.73 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7S)-8,9-bis(4-methoxyphenyl)-4-(3-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 98068704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).