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

C40H32ClN3O8 — CID 6653867

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

(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6653867) has the molecular formula C40H32ClN3O8 and a molecular weight of 718.16 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6653867
• Molecular Formula: C40H32ClN3O8
• Molecular Weight: 718.16 g/mol
• Exact Mass: 717.19
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-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(OCCO)cc2)C(=O)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C40H32ClN3O8/c41-25-8-4-9-26(20-25)43-37(47)33-22-32-30(16-17-31-34(32)38(48)42(36(31)46)27-10-5-11-28(21-27)44(50)51)35(23-12-14-29(15-13-23)52-19-18-45)40(33,39(43)49)24-6-2-1-3-7-24/h1-16,20-21,31-35,45H,17-19,22H2/t31-,32+,33-,34-,35-,40+/m0/s1
• InChIKey: QSLNOPCBUVGNIR-LGKUOKEUSA-N
• XLogP: 5.99
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.16
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6653867) is (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-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,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-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(OCCO)cc2)C(=O)N1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is QSLNOPCBUVGNIR-LGKUOKEUSA-N. The full InChI is InChI=1S/C40H32ClN3O8/c41-25-8-4-9-26(20-25)43-37(47)33-22-32-30(16-17-31-34(32)38(48)42(36(31)46)27-10-5-11-28(21-27)44(50)51)35(23-12-14-29(15-13-23)52-19-18-45)40(33,39(43)49)24-6-2-1-3-7-24/h1-16,20-21,31-35,45H,17-19,22H2/t31-,32+,33-,34-,35-,40+/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-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 718.16 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-(3-nitrophenyl)-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 6653867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).