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

C39H38N4O2 — CID 118655258

IUPAC1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol
SMILESCC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCC(O)CC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=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
InChIKeyBOQHWXHKPBUIJA-UHFFFAOYSA-N
MW594.76 g/mol
LogP7.69
Rot. Bonds8

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 Name1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol
PubChem CID118655258
Molecular FormulaC39H38N4O2
Molecular Weight594.76 g/mol
Exact Mass594.30
IUPAC Name1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol
SMILESCC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCC(O)CC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=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
InChIKeyBOQHWXHKPBUIJA-UHFFFAOYSA-N
XLogP7.69
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).