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

C27H24N4O4 — CID 1109785

About (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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 1109785) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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: 1109785
• Molecular Formula: C27H24N4O4
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.18
• IUPAC Name: (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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(OC)c(OC)c2)n2ncnc2N3)cc1
• InChI: InChI=1S/C27H24N4O4/c1-32-18-11-8-16(9-12-18)26-23-24(19-6-4-5-7-20(19)35-26)30-27-28-15-29-31(27)25(23)17-10-13-21(33-2)22(14-17)34-3/h4-15,25-26H,1-3H3,(H,28,29,30)/t25-,26+/m0/s1
• InChIKey: FADVCKOTTNGQSU-IZZNHLLZSA-N
• XLogP: 4.86
• TPSA: 79.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 1109785) is (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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(OC)c(OC)c2)n2ncnc2N3)cc1.

What is the InChIKey of (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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 FADVCKOTTNGQSU-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-32-18-11-8-16(9-12-18)26-23-24(19-6-4-5-7-20(19)35-26)30-27-28-15-29-31(27)25(23)17-10-13-21(33-2)22(14-17)34-3/h4-15,25-26H,1-3H3,(H,28,29,30)/t25-,26+/m0/s1.

What are the key properties of (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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 468.51 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-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 1109785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).