6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C30H29ClN2O6 — CID 5016098

About 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5016098) has the molecular formula C30H29ClN2O6 and a molecular weight of 549.02 g/mol. Its IUPAC name is 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5016098
• Molecular Formula: C30H29ClN2O6
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.17
• IUPAC Name: 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4(C)C3c3cc(Cl)c(O)c(OC)c3)C2C1=O
• InChI: InChI=1S/C30H29ClN2O6/c1-4-32-26(35)18-11-10-17-19(23(18)28(32)37)14-20-27(36)33(16-8-6-5-7-9-16)29(38)30(20,2)24(17)15-12-21(31)25(34)22(13-15)39-3/h5-10,12-13,18-20,23-24,34H,4,11,14H2,1-3H3
• InChIKey: DWPSHPPSAUCHQS-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5016098) is 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-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 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4(C)C3c3cc(Cl)c(O)c(OC)c3)C2C1=O.

What is the InChIKey of 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is DWPSHPPSAUCHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O6/c1-4-32-26(35)18-11-10-17-19(23(18)28(32)37)14-20-27(36)33(16-8-6-5-7-9-16)29(38)30(20,2)24(17)15-12-21(31)25(34)22(13-15)39-3/h5-10,12-13,18-20,23-24,34H,4,11,14H2,1-3H3.

What are the key properties of 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 549.02 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5016098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).