(9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C24H20N6O3 — CID 135874679

About (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 135874679) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 135874679
• Molecular Formula: C24H20N6O3
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.16
• IUPAC Name: (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)cc1OC
• InChI: InChI=1S/C24H20N6O3/c1-31-18-10-9-14(12-19(18)32-2)23-20-21(16-7-3-4-8-17(16)33-23)26-24-27-28-29-30(24)22(20)15-6-5-11-25-13-15/h3-13,22-23H,1-2H3,(H,26,27,29)/t22-,23-/m1/s1
• InChIKey: XQLRUPDGLZVURF-DHIUTWEWSA-N
• XLogP: 3.65
• TPSA: 96.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 135874679) is (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)n2nnnc2N3)cc1OC.

What is the InChIKey of (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is XQLRUPDGLZVURF-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-31-18-10-9-14(12-19(18)32-2)23-20-21(16-7-3-4-8-17(16)33-23)26-24-27-28-29-30(24)22(20)15-6-5-11-25-13-15/h3-13,22-23H,1-2H3,(H,26,27,29)/t22-,23-/m1/s1.

What are the key properties of (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

(9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 440.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R)-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 135874679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).