(2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C28H32BrN3O3 — CID 95371896

About (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 95371896) has the molecular formula C28H32BrN3O3 and a molecular weight of 538.49 g/mol. Its IUPAC name is (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

• Compound Name: (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• PubChem CID: 95371896
• Molecular Formula: C28H32BrN3O3
• Molecular Weight: 538.49 g/mol
• Exact Mass: 537.16
• IUPAC Name: (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• SMILES: CCCCOCCCN1CC(=O)N2C[C@@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O
• InChI: InChI=1S/C28H32BrN3O3/c1-3-4-15-35-16-7-14-31-18-24(33)32-17-22(19-10-12-20(29)13-11-19)25-21-8-5-6-9-23(21)30-26(25)28(32,2)27(31)34/h5-6,8-13,22,30H,3-4,7,14-18H2,1-2H3/t22-,28-/m0/s1
• InChIKey: CPWRCVVPUQWAAV-DWACAAAGSA-N
• XLogP: 5.17
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The IUPAC name of (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 95371896) is (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

What is the SMILES notation for (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The canonical SMILES for (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is CCCCOCCCN1CC(=O)N2C[C@@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O.

What is the InChIKey of (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

The InChIKey is CPWRCVVPUQWAAV-DWACAAAGSA-N. The full InChI is InChI=1S/C28H32BrN3O3/c1-3-4-15-35-16-7-14-31-18-24(33)32-17-22(19-10-12-20(29)13-11-19)25-21-8-5-6-9-23(21)30-26(25)28(32,2)27(31)34/h5-6,8-13,22,30H,3-4,7,14-18H2,1-2H3/t22-,28-/m0/s1.

What are the key properties of (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?

(2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 538.49 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 95371896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).