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

C29H28N4O4 — CID 136752526

About (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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 136752526) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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: 136752526
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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: CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OCC)c(OC)c2)n2ncnc2N3)cc1
• InChI: InChI=1S/C29H28N4O4/c1-4-35-20-13-10-18(11-14-20)28-25-26(21-8-6-7-9-22(21)37-28)32-29-30-17-31-33(29)27(25)19-12-15-23(36-5-2)24(16-19)34-3/h6-17,27-28H,4-5H2,1-3H3,(H,30,31,32)/t27-,28+/m1/s1
• InChIKey: LFMBLQPIDQGMHY-IZLXSDGUSA-N
• XLogP: 5.64
• TPSA: 79.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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 136752526) is (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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 CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OCC)c(OC)c2)n2ncnc2N3)cc1.

What is the InChIKey of (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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 LFMBLQPIDQGMHY-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-4-35-20-13-10-18(11-14-20)28-25-26(21-8-6-7-9-22(21)37-28)32-29-30-17-31-33(29)27(25)19-12-15-23(36-5-2)24(16-19)34-3/h6-17,27-28H,4-5H2,1-3H3,(H,30,31,32)/t27-,28+/m1/s1.

What are the key properties of (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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 496.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-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 136752526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).