(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-4-methyl-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 136800821

About (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-4-methyl-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)-4-methyl-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 136800821) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-4-methyl-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)-4-methyl-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: 136800821
• Molecular Formula: C28H26N4O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-4-methyl-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]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(OC)c(OC)c2)n2ncnc2N3)cc1
• InChI: InChI=1S/C28H26N4O4/c1-16-5-11-21-20(13-16)25-24(27(36-21)17-6-9-19(33-2)10-7-17)26(32-28(31-25)29-15-30-32)18-8-12-22(34-3)23(14-18)35-4/h5-15,26-27H,1-4H3,(H,29,30,31)/t26-,27+/m0/s1
• InChIKey: VMOVLBLAUGUKCW-RRPNLBNLSA-N
• XLogP: 5.17
• TPSA: 79.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.17
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)-4-methyl-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)-4-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136800821) is (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-4-methyl-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)-4-methyl-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)-4-methyl-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]2Oc3ccc(C)cc3C3=C2[C@H](c2ccc(OC)c(OC)c2)n2ncnc2N3)cc1.

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

What are the key properties of (9R,11S)-11-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-4-methyl-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)-4-methyl-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 5.17, 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)-4-methyl-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 136800821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).