(3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

C26H19BrN2O7 — CID 6663297

About (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

(3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 6663297) has the molecular formula C26H19BrN2O7 and a molecular weight of 551.35 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
• PubChem CID: 6663297
• Molecular Formula: C26H19BrN2O7
• Molecular Weight: 551.35 g/mol
• Exact Mass: 550.04
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
• SMILES: NC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](C4=COc5ccc(O)cc5C4)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O
• InChI: InChI=1S/C26H19BrN2O7/c27-17-8-18(31)22-16(23(17)32)7-15-13(2-3-14-21(15)25(34)29(24(14)33)26(28)35)20(22)11-5-10-6-12(30)1-4-19(10)36-9-11/h1-2,4,6,8-9,14-15,20-21,30H,3,5,7H2,(H2,28,35)/t14-,15+,20-,21-/m0/s1
• InChIKey: BKMPSVLLGRPDHF-YQMDMEMYSA-N
• XLogP: 2.58
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.35
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?

The IUPAC name of (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (CID 6663297) is (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.

What is the SMILES notation for (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?

The canonical SMILES for (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is NC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H](C4=COc5ccc(O)cc5C4)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O.

What is the InChIKey of (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?

The InChIKey is BKMPSVLLGRPDHF-YQMDMEMYSA-N. The full InChI is InChI=1S/C26H19BrN2O7/c27-17-8-18(31)22-16(23(17)32)7-15-13(2-3-14-21(15)25(34)29(24(14)33)26(28)35)20(22)11-5-10-6-12(30)1-4-19(10)36-9-11/h1-2,4,6,8-9,14-15,20-21,30H,3,5,7H2,(H2,28,35)/t14-,15+,20-,21-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?

(3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 551.35 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 6663297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).