methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate

C37H33Cl2N3O9 — CID 6655525

About methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate

methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 6655525) has the molecular formula C37H33Cl2N3O9 and a molecular weight of 734.59 g/mol. Its IUPAC name is methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 6655525
• Molecular Formula: C37H33Cl2N3O9
• Molecular Weight: 734.59 g/mol
• Exact Mass: 733.16
• IUPAC Name: methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]2(c2ccc(OC)cc2)[C@H]3c2ccc(OCCO)cc2)C1=O
• InChI: InChI=1S/C37H33Cl2N3O9/c1-49-22-10-5-20(6-11-22)37-27(33(45)42(35(37)47)40-29-14-7-21(38)17-28(29)39)18-26-24(31(37)19-3-8-23(9-4-19)51-16-15-43)12-13-25-30(26)34(46)41(32(25)44)36(48)50-2/h3-12,14,17,25-27,30-31,40,43H,13,15-16,18H2,1-2H3/t25-,26+,27-,30-,31-,37+/m0/s1
• InChIKey: LRUDTULXUAOZSR-KEHJLZPFSA-N
• XLogP: 5.12
• TPSA: 151.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.59
LogP ≤ 5	5.12
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 methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?

The IUPAC name of methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (CID 6655525) is methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?

The canonical SMILES for methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]2(c2ccc(OC)cc2)[C@H]3c2ccc(OCCO)cc2)C1=O.

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

The InChIKey is LRUDTULXUAOZSR-KEHJLZPFSA-N. The full InChI is InChI=1S/C37H33Cl2N3O9/c1-49-22-10-5-20(6-11-22)37-27(33(45)42(35(37)47)40-29-14-7-21(38)17-28(29)39)18-26-24(31(37)19-3-8-23(9-4-19)51-16-15-43)12-13-25-30(26)34(46)41(32(25)44)36(48)50-2/h3-12,14,17,25-27,30-31,40,43H,13,15-16,18H2,1-2H3/t25-,26+,27-,30-,31-,37+/m0/s1.

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

methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 734.59 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 6655525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).