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

C28H26N4O4 — CID 135905876

About (9S,11S)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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 135905876) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is (9S,11S)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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: 135905876
• Molecular Formula: C28H26N4O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: (9S,11S)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: CCOc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccc(OC)c(OC)c1)n1ncnc1N2
• InChI: InChI=1S/C28H26N4O4/c1-4-35-20-11-7-6-10-19(20)27-24-25(18-9-5-8-12-21(18)36-27)31-28-29-16-30-32(28)26(24)17-13-14-22(33-2)23(15-17)34-3/h5-16,26-27H,4H2,1-3H3,(H,29,30,31)/t26-,27+/m0/s1
• InChIKey: XRJFBULXLWHWTL-RRPNLBNLSA-N
• XLogP: 5.25
• TPSA: 79.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S,11S)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 135905876) is (9S,11S)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is CCOc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@H](c1ccc(OC)c(OC)c1)n1ncnc1N2.

What is the InChIKey of (9S,11S)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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 XRJFBULXLWHWTL-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-4-35-20-11-7-6-10-19(20)27-24-25(18-9-5-8-12-21(18)36-27)31-28-29-16-30-32(28)26(24)17-13-14-22(33-2)23(15-17)34-3/h5-16,26-27H,4H2,1-3H3,(H,29,30,31)/t26-,27+/m0/s1.

What are the key properties of (9S,11S)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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 482.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S)-11-(3,4-dimethoxyphenyl)-9-(2-ethoxyphenyl)-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 135905876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).