6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide

C25H21Cl2N3O7 — CID 4190173

About 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide

6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 4190173) has the molecular formula C25H21Cl2N3O7 and a molecular weight of 546.36 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 4190173
• Molecular Formula: C25H21Cl2N3O7
• Molecular Weight: 546.36 g/mol
• Exact Mass: 545.08
• IUPAC Name: 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(C(N)=O)C(=O)C43)C(C3=COc4ccc(O)cc4C3)C2(Cl)C1=O
• InChI: InChI=1S/C25H21Cl2N3O7/c1-29-21(34)24(26)8-15-13(3-4-14-17(15)20(33)30(19(14)32)23(28)36)18(25(24,27)22(29)35)11-6-10-7-12(31)2-5-16(10)37-9-11/h2-3,5,7,9,14-15,17-18,31H,4,6,8H2,1H3,(H2,28,36)
• InChIKey: PIYDSUNOBMZKBR-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 147.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.36
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (CID 4190173) is 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(C(N)=O)C(=O)C43)C(C3=COc4ccc(O)cc4C3)C2(Cl)C1=O.

What is the InChIKey of 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The InChIKey is PIYDSUNOBMZKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O7/c1-29-21(34)24(26)8-15-13(3-4-14-17(15)20(33)30(19(14)32)23(28)36)18(25(24,27)22(29)35)11-6-10-7-12(31)2-5-16(10)37-9-11/h2-3,5,7,9,14-15,17-18,31H,4,6,8H2,1H3,(H2,28,36).

What are the key properties of 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 546.36 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 4190173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).