(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H32Cl2IN3O6 — CID 6655644

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655644) has the molecular formula C43H32Cl2IN3O6 and a molecular weight of 884.55 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6655644
• Molecular Formula: C43H32Cl2IN3O6
• Molecular Weight: 884.55 g/mol
• Exact Mass: 883.07
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5ccc(I)cc5)C(=O)[C@@H]42)[C@@H]3c2ccc(O)c3ccccc23)cc1
• InChI: InChI=1S/C43H32Cl2IN3O6/c1-55-26-13-6-22(7-14-26)43-33(40(52)49(42(43)54)47-35-18-8-23(44)20-34(35)45)21-32-30(38(43)29-17-19-36(50)28-5-3-2-4-27(28)29)15-16-31-37(32)41(53)48(39(31)51)25-11-9-24(46)10-12-25/h2-15,17-20,31-33,37-38,47,50H,16,21H2,1H3/t31-,32+,33-,37-,38-,43+/m0/s1
• InChIKey: UVMVTGXRWXTAON-MMRWTJFISA-N
• XLogP: 8.65
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.55
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655644) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-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)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(c5ccc(I)cc5)C(=O)[C@@H]42)[C@@H]3c2ccc(O)c3ccccc23)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is UVMVTGXRWXTAON-MMRWTJFISA-N. The full InChI is InChI=1S/C43H32Cl2IN3O6/c1-55-26-13-6-22(7-14-26)43-33(40(52)49(42(43)54)47-35-18-8-23(44)20-34(35)45)21-32-30(38(43)29-17-19-36(50)28-5-3-2-4-27(28)29)15-16-31-37(32)41(53)48(39(31)51)25-11-9-24(46)10-12-25/h2-15,17-20,31-33,37-38,47,50H,16,21H2,1H3/t31-,32+,33-,37-,38-,43+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 884.55 g/mol, XLogP of 8.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxynaphthalen-1-yl)-2-(4-iodophenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6655644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).