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

C25H21BrN2O7 — CID 6663107

About (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 6663107) has the molecular formula C25H21BrN2O7 and a molecular weight of 541.35 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
• PubChem CID: 6663107
• Molecular Formula: C25H21BrN2O7
• Molecular Weight: 541.35 g/mol
• Exact Mass: 540.05
• IUPAC Name: (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-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](c4ccccc4OCCO)C4=C(C[C@H]32)C(=O)C(Br)=CC4=O)C1=O
• InChI: InChI=1S/C25H21BrN2O7/c26-16-10-17(30)21-15(22(16)31)9-14-11(19(21)12-3-1-2-4-18(12)35-8-7-29)5-6-13-20(14)24(33)28(23(13)32)25(27)34/h1-5,10,13-14,19-20,29H,6-9H2,(H2,27,34)/t13-,14+,19+,20-/m0/s1
• InChIKey: XPTZZQLDLMFAFX-SMHQJORMSA-N
• XLogP: 1.90
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.35
LogP ≤ 5	1.90
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-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (CID 6663107) is (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-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](c4ccccc4OCCO)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-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?

The InChIKey is XPTZZQLDLMFAFX-SMHQJORMSA-N. The full InChI is InChI=1S/C25H21BrN2O7/c26-16-10-17(30)21-15(22(16)31)9-14-11(19(21)12-3-1-2-4-18(12)35-8-7-29)5-6-13-20(14)24(33)28(23(13)32)25(27)34/h1-5,10,13-14,19-20,29H,6-9H2,(H2,27,34)/t13-,14+,19+,20-/m0/s1.

What are the key properties of (3aS,6R,11aS,11bR)-9-bromo-6-[2-(2-hydroxyethoxy)phenyl]-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-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 541.35 g/mol, XLogP of 1.90, 4 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-[2-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 6663107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).