(8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C27H27N5O3 — CID 155901617

About (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 155901617) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-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: (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 155901617
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: COc1cccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N23)c1
• InChI: InChI=1S/C27H27N5O3/c1-35-19-7-4-6-18(14-19)26-25-21(20-8-2-3-9-22(20)29-25)15-23-27(34)31(16-24(33)32(23)26)12-5-11-30-13-10-28-17-30/h2-4,6-10,13-14,17,23,26,29H,5,11-12,15-16H2,1H3/t23-,26?/m1/s1
• InChIKey: IOWQGRRXZHHWQO-GEPVFLLWSA-N
• XLogP: 3.15
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	3.15
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 (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-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 (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 155901617) is (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-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 (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-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 (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1cccc(C2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N23)c1.

What is the InChIKey of (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The InChIKey is IOWQGRRXZHHWQO-GEPVFLLWSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-35-19-7-4-6-18(14-19)26-25-21(20-8-2-3-9-22(20)29-25)15-23-27(34)31(16-24(33)32(23)26)12-5-11-30-13-10-28-17-30/h2-4,6-10,13-14,17,23,26,29H,5,11-12,15-16H2,1H3/t23-,26?/m1/s1.

What are the key properties of (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

(8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-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 469.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-6-(3-imidazol-1-ylpropyl)-2-(3-methoxyphenyl)-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 155901617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).