(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C49H34ClN3O6 — CID 6654090

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654090) has the molecular formula C49H34ClN3O6 and a molecular weight of 796.28 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654090
• Molecular Formula: C49H34ClN3O6
• Molecular Weight: 796.28 g/mol
• Exact Mass: 795.21
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[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(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(O)c3ccccc23)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C49H34ClN3O6/c50-29-11-8-12-31(25-29)53-46(56)38-26-37-35(43(49(38,48(53)58)28-9-2-1-3-10-28)34-23-24-40(54)33-14-5-4-13-32(33)34)21-22-36-42(37)47(57)52(45(36)55)30-19-17-27(18-20-30)44-51-39-15-6-7-16-41(39)59-44/h1-21,23-25,36-38,42-43,54H,22,26H2/t36-,37+,38-,42-,43-,49+/m0/s1
• InChIKey: OOJWLRQURBTUQI-CSRMAGJRSA-N
• XLogP: 9.37
• TPSA: 121.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.28
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654090) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[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(c4cccc(Cl)c4)C(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(O)c3ccccc23)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is OOJWLRQURBTUQI-CSRMAGJRSA-N. The full InChI is InChI=1S/C49H34ClN3O6/c50-29-11-8-12-31(25-29)53-46(56)38-26-37-35(43(49(38,48(53)58)28-9-2-1-3-10-28)34-23-24-40(54)33-14-5-4-13-32(33)34)21-22-36-42(37)47(57)52(45(36)55)30-19-17-27(18-20-30)44-51-39-15-6-7-16-41(39)59-44/h1-21,23-25,36-38,42-43,54H,22,26H2/t36-,37+,38-,42-,43-,49+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 796.28 g/mol, XLogP of 9.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-(3-chlorophenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6654090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).