3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane

C40H38N4O2 — CID 90400865

IUPAC3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CC4CCC(C3)O4)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H38N4O2/c1-28(2)45-33-20-21-37-36(25-33)39(29-22-23-41-38(24-29)43-26-34-18-19-35(27-43)46-34)42-44(37)40(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-17,20-25,28,34-35H,18-19,26-27H2,1-2H3
InChIKeyHFWHHNSZLCTKBZ-UHFFFAOYSA-N
MW606.77 g/mol
LogP8.09
Rot. Bonds8

About 3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 90400865) has the molecular formula C40H38N4O2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID90400865
Molecular FormulaC40H38N4O2
Molecular Weight606.77 g/mol
Exact Mass606.30
IUPAC Name3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CC4CCC(C3)O4)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H38N4O2/c1-28(2)45-33-20-21-37-36(25-33)39(29-22-23-41-38(24-29)43-26-34-18-19-35(27-43)46-34)42-44(37)40(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-17,20-25,28,34-35H,18-19,26-27H2,1-2H3
InChIKeyHFWHHNSZLCTKBZ-UHFFFAOYSA-N
XLogP8.09
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 58.09
H-Bond Donors ≤ 50
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 3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 90400865) is 3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane is CC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CC4CCC(C3)O4)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is HFWHHNSZLCTKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O2/c1-28(2)45-33-20-21-37-36(25-33)39(29-22-23-41-38(24-29)43-26-34-18-19-35(27-43)46-34)42-44(37)40(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-17,20-25,28,34-35H,18-19,26-27H2,1-2H3.
What are the key properties of 3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 606.77 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90400865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).