1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol

C39H38N4O2 — CID 118655258

About 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol

1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol (PubChem CID 118655258) has the molecular formula C39H38N4O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol
• PubChem CID: 118655258
• Molecular Formula: C39H38N4O2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.30
• IUPAC Name: 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol
• SMILES: CC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCC(O)CC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H38N4O2/c1-28(2)45-34-18-19-36-35(27-34)38(29-20-23-40-37(26-29)42-24-21-33(44)22-25-42)41-43(36)39(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-20,23,26-28,33,44H,21-22,24-25H2,1-2H3
• InChIKey: BOQHWXHKPBUIJA-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol?

The IUPAC name of 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol (CID 118655258) is 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol.

What is the SMILES notation for 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol?

The canonical SMILES for 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol is CC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCC(O)CC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol?

The InChIKey is BOQHWXHKPBUIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O2/c1-28(2)45-34-18-19-36-35(27-34)38(29-20-23-40-37(26-29)42-24-21-33(44)22-25-42)41-43(36)39(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-20,23,26-28,33,44H,21-22,24-25H2,1-2H3.

What are the key properties of 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol?

1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol has a molecular weight of 594.76 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 118655258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).