(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C30H28BrN3O5 — CID 6641325

About (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641325) has the molecular formula C30H28BrN3O5 and a molecular weight of 590.47 g/mol. Its IUPAC name is (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641325
• Molecular Formula: C30H28BrN3O5
• Molecular Weight: 590.47 g/mol
• Exact Mass: 589.12
• IUPAC Name: (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3cc(Br)ccc3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]2(C)C1=O
• InChI: InChI=1S/C30H28BrN3O5/c1-16-17(2)26(37)30(4)24(21-14-18(31)10-11-23(21)35)20-12-13-32-27(38)33(19-8-6-5-7-9-19)28(39)34(32)22(20)15-29(30,3)25(16)36/h5-12,14,22,24,35H,13,15H2,1-4H3/t22-,24-,29+,30-/m1/s1
• InChIKey: PYLFMPCMLPBZEE-MMWYEGISSA-N
• XLogP: 4.44
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641325) is (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is CC1=C(C)C(=O)[C@@]2(C)[C@@H](c3cc(Br)ccc3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@@]2(C)C1=O.

What is the InChIKey of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is PYLFMPCMLPBZEE-MMWYEGISSA-N. The full InChI is InChI=1S/C30H28BrN3O5/c1-16-17(2)26(37)30(4)24(21-14-18(31)10-11-23(21)35)20-12-13-32-27(38)33(19-8-6-5-7-9-19)28(39)34(32)22(20)15-29(30,3)25(16)36/h5-12,14,22,24,35H,13,15H2,1-4H3/t22-,24-,29+,30-/m1/s1.

What are the key properties of (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

(2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 590.47 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,8R,10R)-2-(5-bromo-2-hydroxyphenyl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).