11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene

C32H22N2O2 — CID 158805069

About 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene

11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene (PubChem CID 158805069) has the molecular formula C32H22N2O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene.

Molecular Properties

• Compound Name: 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
• PubChem CID: 158805069
• Molecular Formula: C32H22N2O2
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.19
• IUPAC Name: 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene
• SMILES: [2H]C([2H])([2H])c1cnc(-c2cccc(Oc3cc4c(ccc5cccnc54)c4oc5ccccc5c34)c2)cc1C
• InChI: InChI=1S/C32H22N2O2/c1-19-15-27(34-18-20(19)2)22-7-5-9-23(16-22)35-29-17-26-24(13-12-21-8-6-14-33-31(21)26)32-30(29)25-10-3-4-11-28(25)36-32/h3-18H,1-2H3/i2D3
• InChIKey: OPMLTFGQEJSFBF-BMSJAHLVSA-N
• XLogP: 8.76
• TPSA: 48.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?

The IUPAC name of 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene (CID 158805069) is 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene.

What is the SMILES notation for 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?

The canonical SMILES for 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene is [2H]C([2H])([2H])c1cnc(-c2cccc(Oc3cc4c(ccc5cccnc54)c4oc5ccccc5c34)c2)cc1C.

What is the InChIKey of 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?

The InChIKey is OPMLTFGQEJSFBF-BMSJAHLVSA-N. The full InChI is InChI=1S/C32H22N2O2/c1-19-15-27(34-18-20(19)2)22-7-5-9-23(16-22)35-29-17-26-24(13-12-21-8-6-14-33-31(21)26)32-30(29)25-10-3-4-11-28(25)36-32/h3-18H,1-2H3/i2D3.

What are the key properties of 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene?

11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene has a molecular weight of 469.56 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[4-methyl-5-(trideuteriomethyl)-2-pyridinyl]phenoxy]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14(19),15,17,20-decaene is sourced from PubChem (CID 158805069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).