(2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C30H28BrN3O5 — CID 1427892

About (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 1427892) has the molecular formula C30H28BrN3O5 and a molecular weight of 590.47 g/mol. Its IUPAC name is (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

• Compound Name: (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 1427892
• Molecular Formula: C30H28BrN3O5
• Molecular Weight: 590.47 g/mol
• Exact Mass: 589.12
• IUPAC Name: (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: COc1cc(CN2CC(=O)N3[C@@H](c4cccc(Br)c4)c4[nH]c5ccccc5c4C[C@H]3C2=O)cc(OC)c1OC
• InChI: InChI=1S/C30H28BrN3O5/c1-37-24-11-17(12-25(38-2)29(24)39-3)15-33-16-26(35)34-23(30(33)36)14-21-20-9-4-5-10-22(20)32-27(21)28(34)18-7-6-8-19(31)13-18/h4-13,23,28,32H,14-16H2,1-3H3/t23-,28-/m0/s1
• InChIKey: VEYAYISOHFAWDZ-FIPFOOKPSA-N
• XLogP: 4.84
• TPSA: 84.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The IUPAC name of (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 1427892) is (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

What is the SMILES notation for (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The canonical SMILES for (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1cc(CN2CC(=O)N3[C@@H](c4cccc(Br)c4)c4[nH]c5ccccc5c4C[C@H]3C2=O)cc(OC)c1OC.

What is the InChIKey of (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The InChIKey is VEYAYISOHFAWDZ-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H28BrN3O5/c1-37-24-11-17(12-25(38-2)29(24)39-3)15-33-16-26(35)34-23(30(33)36)14-21-20-9-4-5-10-22(20)32-27(21)28(34)18-7-6-8-19(31)13-18/h4-13,23,28,32H,14-16H2,1-3H3/t23-,28-/m0/s1.

What are the key properties of (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

(2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 590.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S)-2-(3-bromophenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 1427892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).