(9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C26H22N4O2 — CID 136667596

About (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136667596) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 136667596
• Molecular Formula: C26H22N4O2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.17
• IUPAC Name: (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2ncnc2N3)cc1
• InChI: InChI=1S/C26H22N4O2/c1-16-7-9-17(10-8-16)24-22-23(29-26-27-15-28-30(24)26)20-5-3-4-6-21(20)32-25(22)18-11-13-19(31-2)14-12-18/h3-15,24-25H,1-2H3,(H,27,28,29)/t24-,25+/m0/s1
• InChIKey: RYTVXORPJAHTBO-LOSJGSFVSA-N
• XLogP: 5.16
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136667596) is (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2ncnc2N3)cc1.

What is the InChIKey of (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is RYTVXORPJAHTBO-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-16-7-9-17(10-8-16)24-22-23(29-26-27-15-28-30(24)26)20-5-3-4-6-21(20)32-25(22)18-11-13-19(31-2)14-12-18/h3-15,24-25H,1-2H3,(H,27,28,29)/t24-,25+/m0/s1.

What are the key properties of (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 422.49 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11S)-9-(4-methoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136667596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).