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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Related Compounds

MLi-2
CID 78319901
3-[2-(Morpholin-4-Yl)pyridin-4-Yl]-5-[(Propan-2-Yl)oxy]-1h-Indazole
CID 90400979
4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
N,N-Dimethyl-3-(4-(3-(4-quinolinyl)pyrazolo(1,5-a)pyrimidin-6-yl)phenoxy)-1-propanamine
CID 50997749
5-Isopropoxy-3-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole
CID 90400782
8-ethoxy-3-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[4,3-c]quinoline
CID 15990640
6-(3-Methoxyphenyl)-9-(pyridin-2-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11441346
4-(6-(4-(2-(4-Methylpiperazin-1-yl)ethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223241
6-(4-ethoxyphenyl)-N,4,5,7-tetramethyl-N-(2-(pyridin-2-yl)ethyl)-6H-pyrrolo[3,4-d]pyridazin-1-amine
CID 44407183
4-(6-(4-(2-(Piperidin-1-yl)ethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44577770
4-[4-(3-Methoxyphenyl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 59244510
(2R)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 78319902

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).