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

C48H42ClN5O6S — CID 6659685

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-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-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6659685) has the molecular formula C48H42ClN5O6S and a molecular weight of 852.41 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-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-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6659685
• Molecular Formula: C48H42ClN5O6S
• Molecular Weight: 852.41 g/mol
• Exact Mass: 851.25
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1c(-c2cc(N3C(=O)[C@@H]4C[C@@H]5C(=CC[C@@H]6C(=O)N(c7ccc(Nc8ccccc8)cc7)C(=O)[C@@H]65)[C@H](c5ccccc5OCCO)[C@]4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C48H42ClN5O6S/c1-26-34-23-27(49)13-20-39(34)61-43(26)37-25-40(52(3)51-37)54-45(57)36-24-35-31(42(48(36,2)47(54)59)32-11-7-8-12-38(32)60-22-21-55)18-19-33-41(35)46(58)53(44(33)56)30-16-14-29(15-17-30)50-28-9-5-4-6-10-28/h4-18,20,23,25,33,35-36,41-42,50,55H,19,21-22,24H2,1-3H3/t33-,35+,36-,41-,42+,48+/m0/s1
• InChIKey: UVUZVIFSUABHFI-DWPBFFHVSA-N
• XLogP: 8.81
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.41
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-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-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659685) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-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-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-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-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1c(-c2cc(N3C(=O)[C@@H]4C[C@@H]5C(=CC[C@@H]6C(=O)N(c7ccc(Nc8ccccc8)cc7)C(=O)[C@@H]65)[C@H](c5ccccc5OCCO)[C@]4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

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

The InChIKey is UVUZVIFSUABHFI-DWPBFFHVSA-N. The full InChI is InChI=1S/C48H42ClN5O6S/c1-26-34-23-27(49)13-20-39(34)61-43(26)37-25-40(52(3)51-37)54-45(57)36-24-35-31(42(48(36,2)47(54)59)32-11-7-8-12-38(32)60-22-21-55)18-19-33-41(35)46(58)53(44(33)56)30-16-14-29(15-17-30)50-28-9-5-4-6-10-28/h4-18,20,23,25,33,35-36,41-42,50,55H,19,21-22,24H2,1-3H3/t33-,35+,36-,41-,42+,48+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-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-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-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 852.41 g/mol, XLogP of 8.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(2-hydroxyethoxy)phenyl]-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 6659685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).