(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H40N4O7 — CID 6637780

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6637780) has the molecular formula C40H40N4O7 and a molecular weight of 688.78 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6637780
• Molecular Formula: C40H40N4O7
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.29
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)[C@H]2[C@H]3c2ccccc2O)C(=O)N1c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C40H40N4O7/c45-33-4-2-1-3-29(33)34-28-13-14-30-35(39(48)43(37(30)46)26-9-5-24(6-10-26)41-15-19-50-20-16-41)31(28)23-32-36(34)40(49)44(38(32)47)27-11-7-25(8-12-27)42-17-21-51-22-18-42/h1-13,30-32,34-36,45H,14-23H2/t30-,31+,32+,34+,35-,36+/m0/s1
• InChIKey: MEWODTRCMPSNDF-OVGXLPJQSA-N
• XLogP: 4.11
• TPSA: 119.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6637780) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)[C@H]2[C@H]3c2ccccc2O)C(=O)N1c1ccc(N2CCOCC2)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is MEWODTRCMPSNDF-OVGXLPJQSA-N. The full InChI is InChI=1S/C40H40N4O7/c45-33-4-2-1-3-29(33)34-28-13-14-30-35(39(48)43(37(30)46)26-9-5-24(6-10-26)41-15-19-50-20-16-41)31(28)23-32-36(34)40(49)44(38(32)47)27-11-7-25(8-12-27)42-17-21-51-22-18-42/h1-13,30-32,34-36,45H,14-23H2/t30-,31+,32+,34+,35-,36+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 688.78 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6637780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).