1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol

C25H26N4O3 — CID 86299119

About 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol

1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol (PubChem CID 86299119) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol
• PubChem CID: 86299119
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol
• SMILES: Cc1noc(C)c1-c1ccc2nc(N3CCC(O)CC3)n3c2c1OCC3c1ccccc1
• InChI: InChI=1S/C25H26N4O3/c1-15-22(16(2)32-27-15)19-8-9-20-23-24(19)31-14-21(17-6-4-3-5-7-17)29(23)25(26-20)28-12-10-18(30)11-13-28/h3-9,18,21,30H,10-14H2,1-2H3
• InChIKey: PXEINIZFFWQLMR-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 76.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol?

The IUPAC name of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol (CID 86299119) is 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol.

What is the SMILES notation for 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol?

The canonical SMILES for 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol is Cc1noc(C)c1-c1ccc2nc(N3CCC(O)CC3)n3c2c1OCC3c1ccccc1.

What is the InChIKey of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol?

The InChIKey is PXEINIZFFWQLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-15-22(16(2)32-27-15)19-8-9-20-23-24(19)31-14-21(17-6-4-3-5-7-17)29(23)25(26-20)28-12-10-18(30)11-13-28/h3-9,18,21,30H,10-14H2,1-2H3.

What are the key properties of 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol?

1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol has a molecular weight of 430.51 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperidin-4-ol is sourced from PubChem (CID 86299119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).