(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C31H27BrN2O7 — CID 6663074

About (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663074) has the molecular formula C31H27BrN2O7 and a molecular weight of 619.47 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663074
• Molecular Formula: C31H27BrN2O7
• Molecular Weight: 619.47 g/mol
• Exact Mass: 618.10
• IUPAC Name: (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccc(CO)o1)C1=CC[C@@H]3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)[C@@H]3[C@@H]1C2
• InChI: InChI=1S/C31H27BrN2O7/c32-23-14-24(36)27-22(29(23)37)13-21-19(28(27)25-8-5-18(15-35)41-25)6-7-20-26(21)31(39)34(30(20)38)17-3-1-16(2-4-17)33-9-11-40-12-10-33/h1-6,8,14,20-21,26,28,35H,7,9-13,15H2/t20-,21+,26-,28+/m0/s1
• InChIKey: WKXIPUPUEYMSEV-MAKVDJNUSA-N
• XLogP: 3.58
• TPSA: 117.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.47
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663074) is (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C=C(Br)C(=O)C2=C1[C@@H](c1ccc(CO)o1)C1=CC[C@@H]3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)[C@@H]3[C@@H]1C2.

What is the InChIKey of (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is WKXIPUPUEYMSEV-MAKVDJNUSA-N. The full InChI is InChI=1S/C31H27BrN2O7/c32-23-14-24(36)27-22(29(23)37)13-21-19(28(27)25-8-5-18(15-35)41-25)6-7-20-26(21)31(39)34(30(20)38)17-3-1-16(2-4-17)33-9-11-40-12-10-33/h1-6,8,14,20-21,26,28,35H,7,9-13,15H2/t20-,21+,26-,28+/m0/s1.

What are the key properties of (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 619.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).