2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H35Cl2F3N4O6 — CID 4069343

About 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4069343) has the molecular formula C38H35Cl2F3N4O6 and a molecular weight of 771.62 g/mol. Its IUPAC name is 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4069343
• Molecular Formula: C38H35Cl2F3N4O6
• Molecular Weight: 771.62 g/mol
• Exact Mass: 770.19
• IUPAC Name: 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(C)(C)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ncc(C(F)(F)F)cc5Cl)C(=O)C4(c4ccc(Cl)cc4)C3c3ccccc3OCCO)C2C1=O
• InChI: InChI=1S/C38H35Cl2F3N4O6/c1-36(2,3)46-32(49)24-13-12-22-25(29(24)34(46)51)17-26-33(50)47(45-31-27(40)16-20(18-44-31)38(41,42)43)35(52)37(26,19-8-10-21(39)11-9-19)30(22)23-6-4-5-7-28(23)53-15-14-48/h4-12,16,18,24-26,29-30,48H,13-15,17H2,1-3H3,(H,44,45)
• InChIKey: GHWIVJFOCYKFQV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.62
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4069343) is 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)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 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(C)(C)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ncc(C(F)(F)F)cc5Cl)C(=O)C4(c4ccc(Cl)cc4)C3c3ccccc3OCCO)C2C1=O.

What is the InChIKey of 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is GHWIVJFOCYKFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35Cl2F3N4O6/c1-36(2,3)46-32(49)24-13-12-22-25(29(24)34(46)51)17-26-33(50)47(45-31-27(40)16-20(18-44-31)38(41,42)43)35(52)37(26,19-8-10-21(39)11-9-19)30(22)23-6-4-5-7-28(23)53-15-14-48/h4-12,16,18,24-26,29-30,48H,13-15,17H2,1-3H3,(H,44,45).

What are the key properties of 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 771.62 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4069343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).