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

C46H44ClN5O7S — CID 4196651

About 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4196651) has the molecular formula C46H44ClN5O7S and a molecular weight of 846.41 g/mol. Its IUPAC name is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4196651
• Molecular Formula: C46H44ClN5O7S
• Molecular Weight: 846.41 g/mol
• Exact Mass: 845.26
• IUPAC Name: 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(c7ccc(N8CCOCC8)cc7)C(=O)C65)C(c5ccc(OCCO)cc5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C46H44ClN5O7S/c1-25-33-22-27(47)6-15-37(33)60-41(25)36-24-38(49(3)48-36)52-43(55)35-23-34-31(40(46(35,2)45(52)57)26-4-11-30(12-5-26)59-21-18-53)13-14-32-39(34)44(56)51(42(32)54)29-9-7-28(8-10-29)50-16-19-58-20-17-50/h4-13,15,22,24,32,34-35,39-40,53H,14,16-21,23H2,1-3H3
• InChIKey: XXHBEFTYFIBSHB-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 134.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.41
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4196651) is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(c7ccc(N8CCOCC8)cc7)C(=O)C65)C(c5ccc(OCCO)cc5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

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

The InChIKey is XXHBEFTYFIBSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44ClN5O7S/c1-25-33-22-27(47)6-15-37(33)60-41(25)36-24-38(49(3)48-36)52-43(55)35-23-34-31(40(46(35,2)45(52)57)26-4-11-30(12-5-26)59-21-18-53)13-14-32-39(34)44(56)51(42(32)54)29-9-7-28(8-10-29)50-16-19-58-20-17-50/h4-13,15,22,24,32,34-35,39-40,53H,14,16-21,23H2,1-3H3.

What are the key properties of 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 846.41 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4196651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).