(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C49H40ClN5O8S — CID 6658536

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6658536) has the molecular formula C49H40ClN5O8S and a molecular weight of 894.41 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6658536
• Molecular Formula: C49H40ClN5O8S
• Molecular Weight: 894.41 g/mol
• Exact Mass: 893.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3cc(-c4sc5ccc(Cl)cc5c4C)nn3C)C(=O)[C@@]12C
• InChI: InChI=1S/C49H40ClN5O8S/c1-23-30-18-25(50)12-17-38(30)64-43(23)34-22-39(53(3)52-34)55-46(58)32-21-31-28(42(49(32,2)48(55)60)41-36(61-4)19-27(56)20-37(41)62-5)15-16-29-40(31)47(59)54(45(29)57)26-13-10-24(11-14-26)44-51-33-8-6-7-9-35(33)63-44/h6-15,17-20,22,29,31-32,40,42,56H,16,21H2,1-5H3/t29-,31+,32-,40-,42+,49+/m0/s1
• InChIKey: NGXBKWWWBLGSHV-MSXJLCTNSA-N
• XLogP: 9.23
• TPSA: 157.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.41
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6658536) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(c3cc(-c4sc5ccc(Cl)cc5c4C)nn3C)C(=O)[C@@]12C.

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

The InChIKey is NGXBKWWWBLGSHV-MSXJLCTNSA-N. The full InChI is InChI=1S/C49H40ClN5O8S/c1-23-30-18-25(50)12-17-38(30)64-43(23)34-22-39(53(3)52-34)55-46(58)32-21-31-28(42(49(32,2)48(55)60)41-36(61-4)19-27(56)20-37(41)62-5)15-16-29-40(31)47(59)54(45(29)57)26-13-10-24(11-14-26)44-51-33-8-6-7-9-35(33)63-44/h6-15,17-20,22,29,31-32,40,42,56H,16,21H2,1-5H3/t29-,31+,32-,40-,42+,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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 894.41 g/mol, XLogP of 9.23, 7 rotatable bonds, 1 hydrogen bond donors, and 12 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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6658536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).