(9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C28H26N4O5 — CID 2145984

About (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-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 2145984) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-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: (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-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: 2145984
• Molecular Formula: C28H26N4O5
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.19
• IUPAC Name: (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1cc(OC)c(OC)c(OC)c1)n1ncnc1N2
• InChI: InChI=1S/C28H26N4O5/c1-33-19-11-7-6-10-18(19)26-23-24(17-9-5-8-12-20(17)37-26)31-28-29-15-30-32(28)25(23)16-13-21(34-2)27(36-4)22(14-16)35-3/h5-15,25-26H,1-4H3,(H,29,30,31)/t25-,26+/m0/s1
• InChIKey: VQYHUPQNEZFVLA-IZZNHLLZSA-N
• XLogP: 4.87
• TPSA: 88.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-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 (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 2145984) is (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-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 (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-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 (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1cc(OC)c(OC)c(OC)c1)n1ncnc1N2.

What is the InChIKey of (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-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 VQYHUPQNEZFVLA-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-33-19-11-7-6-10-18(19)26-23-24(17-9-5-8-12-20(17)37-26)31-28-29-15-30-32(28)25(23)16-13-21(34-2)27(36-4)22(14-16)35-3/h5-15,25-26H,1-4H3,(H,29,30,31)/t25-,26+/m0/s1.

What are the key properties of (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-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 498.54 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-9-(2-methoxyphenyl)-11-(3,4,5-trimethoxyphenyl)-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 2145984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).