4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

C39H36N4O2 — CID 90398946

IUPAC4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESCC1(Oc2ccc3c(c2)c(-c2ccnc(N4CCOCC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C39H36N4O2/c1-38(20-21-38)45-33-17-18-35-34(28-33)37(29-19-22-40-36(27-29)42-23-25-44-26-24-42)41-43(35)39(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-19,22,27-28H,20-21,23-26H2,1H3
InChIKeyCIOSOFMPUSVJOX-UHFFFAOYSA-N
MW592.74 g/mol
LogP7.71
Rot. Bonds8

About 4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine

4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 90398946) has the molecular formula C39H36N4O2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
PubChem CID90398946
Molecular FormulaC39H36N4O2
Molecular Weight592.74 g/mol
Exact Mass592.28
IUPAC Name4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESCC1(Oc2ccc3c(c2)c(-c2ccnc(N4CCOCC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C39H36N4O2/c1-38(20-21-38)45-33-17-18-35-34(28-33)37(29-19-22-40-36(27-29)42-23-25-44-26-24-42)41-43(35)39(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-19,22,27-28H,20-21,23-26H2,1H3
InChIKeyCIOSOFMPUSVJOX-UHFFFAOYSA-N
XLogP7.71
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.71
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 4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (CID 90398946) is 4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is CC1(Oc2ccc3c(c2)c(-c2ccnc(N4CCOCC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The InChIKey is CIOSOFMPUSVJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O2/c1-38(20-21-38)45-33-17-18-35-34(28-33)37(29-19-22-40-36(27-29)42-23-25-44-26-24-42)41-43(35)39(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-19,22,27-28H,20-21,23-26H2,1H3.
What are the key properties of 4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 592.74 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(1-methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 90398946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).