15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol

C31H31NO3 — CID 69434033

About 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol

15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol (PubChem CID 69434033) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol.

Molecular Properties

• Compound Name: 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol
• PubChem CID: 69434033
• Molecular Formula: C31H31NO3
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.23
• IUPAC Name: 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol
• SMILES: Oc1cc2c(c3c1-c1ccccc1C=CC3)COC(c1ccc(OCCN3CCCCC3)cc1)=C2
• InChI: InChI=1S/C31H31NO3/c33-29-19-24-20-30(23-11-13-25(14-12-23)34-18-17-32-15-4-1-5-16-32)35-21-28(24)27-10-6-8-22-7-2-3-9-26(22)31(27)29/h2-3,6-9,11-14,19-20,33H,1,4-5,10,15-18,21H2
• InChIKey: KSILYGGTCLZQJS-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol?

The IUPAC name of 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol (CID 69434033) is 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol.

What is the SMILES notation for 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol?

The canonical SMILES for 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol is Oc1cc2c(c3c1-c1ccccc1C=CC3)COC(c1ccc(OCCN3CCCCC3)cc1)=C2.

What is the InChIKey of 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol?

The InChIKey is KSILYGGTCLZQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3/c33-29-19-24-20-30(23-11-13-25(14-12-23)34-18-17-32-15-4-1-5-16-32)35-21-28(24)27-10-6-8-22-7-2-3-9-26(22)31(27)29/h2-3,6-9,11-14,19-20,33H,1,4-5,10,15-18,21H2.

What are the key properties of 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol?

15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol has a molecular weight of 465.59 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(2-piperidin-1-ylethoxy)phenyl]-14-oxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(19),2,4,6,8,11,15,17-octaen-19-ol is sourced from PubChem (CID 69434033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).