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

C43H39Cl2N3O8 — CID 6655624

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

6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 6655624) has the molecular formula C43H39Cl2N3O8 and a molecular weight of 796.70 g/mol. Its IUPAC name is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 6655624
• Molecular Formula: C43H39Cl2N3O8
• Molecular Weight: 796.70 g/mol
• Exact Mass: 795.21
• IUPAC Name: 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]42)[C@@H]3c2ccc3ccccc3c2O)cc1
• InChI: InChI=1S/C43H39Cl2N3O8/c1-56-26-14-11-24(12-15-26)43-32(40(53)48(42(43)55)46-34-19-13-25(44)21-33(34)45)22-31-28(37(43)30-16-10-23-7-4-5-8-27(23)38(30)51)17-18-29-36(31)41(54)47(39(29)52)20-6-2-3-9-35(49)50/h4-5,7-8,10-17,19,21,29,31-32,36-37,46,51H,2-3,6,9,18,20,22H2,1H3,(H,49,50)/t29-,31+,32-,36-,37+,43+/m0/s1
• InChIKey: CDZABZCSVQFZFE-PDJCBHSSSA-N
• XLogP: 7.49
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.70
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 6655624) is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]42)[C@@H]3c2ccc3ccccc3c2O)cc1.

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

The InChIKey is CDZABZCSVQFZFE-PDJCBHSSSA-N. The full InChI is InChI=1S/C43H39Cl2N3O8/c1-56-26-14-11-24(12-15-26)43-32(40(53)48(42(43)55)46-34-19-13-25(44)21-33(34)45)22-31-28(37(43)30-16-10-23-7-4-5-8-27(23)38(30)51)17-18-29-36(31)41(54)47(39(29)52)20-6-2-3-9-35(49)50/h4-5,7-8,10-17,19,21,29,31-32,36-37,46,51H,2-3,6,9,18,20,22H2,1H3,(H,49,50)/t29-,31+,32-,36-,37+,43+/m0/s1.

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

6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 796.70 g/mol, XLogP of 7.49, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6655624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).