(9R,11R)-9-(2-methylphenyl)-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

C23H18N6O — CID 135874647

About (9R,11R)-9-(2-methylphenyl)-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-(2-methylphenyl)-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 135874647) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is (9R,11R)-9-(2-methylphenyl)-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-(2-methylphenyl)-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: 135874647
• Molecular Formula: C23H18N6O
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.15
• IUPAC Name: (9R,11R)-9-(2-methylphenyl)-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: Cc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1cccnc1)n1nnnc1N2
• InChI: InChI=1S/C23H18N6O/c1-14-7-2-3-9-16(14)22-19-20(17-10-4-5-11-18(17)30-22)25-23-26-27-28-29(23)21(19)15-8-6-12-24-13-15/h2-13,21-22H,1H3,(H,25,26,28)/t21-,22-/m1/s1
• InChIKey: OCHVKAABMKPPQK-FGZHOGPDSA-N
• XLogP: 3.94
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-9-(2-methylphenyl)-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-(2-methylphenyl)-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 135874647) is (9R,11R)-9-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-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 Cc1ccccc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1cccnc1)n1nnnc1N2.

What is the InChIKey of (9R,11R)-9-(2-methylphenyl)-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 OCHVKAABMKPPQK-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H18N6O/c1-14-7-2-3-9-16(14)22-19-20(17-10-4-5-11-18(17)30-22)25-23-26-27-28-29(23)21(19)15-8-6-12-24-13-15/h2-13,21-22H,1H3,(H,25,26,28)/t21-,22-/m1/s1.

What are the key properties of (9R,11R)-9-(2-methylphenyl)-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-(2-methylphenyl)-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 394.44 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R)-9-(2-methylphenyl)-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 135874647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).