3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine

C38H32N4O2 — CID 66826839

IUPAC3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
SMILESC1=NCc2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccnc(OC5CCOCC5)c34)ccc21
InChIInChI=1S/C38H32N4O2/c1-4-10-30(11-5-1)38(31-12-6-2-7-13-31,32-14-8-3-9-15-32)42-34-18-21-40-37(44-33-19-22-43-23-20-33)35(34)36(41-42)27-16-17-28-25-39-26-29(28)24-27/h1-18,21,24-25,33H,19-20,22-23,26H2
InChIKeyLTBOUQZKCZKUIQ-UHFFFAOYSA-N
MW576.70 g/mol
LogP7.43
Rot. Bonds7

About 3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine

3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine (PubChem CID 66826839) has the molecular formula C38H32N4O2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
PubChem CID66826839
Molecular FormulaC38H32N4O2
Molecular Weight576.70 g/mol
Exact Mass576.25
IUPAC Name3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
SMILESC1=NCc2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccnc(OC5CCOCC5)c34)ccc21
InChIInChI=1S/C38H32N4O2/c1-4-10-30(11-5-1)38(31-12-6-2-7-13-31,32-14-8-3-9-15-32)42-34-18-21-40-37(44-33-19-22-43-23-20-33)35(34)36(41-42)27-16-17-28-25-39-26-29(28)24-27/h1-18,21,24-25,33H,19-20,22-23,26H2
InChIKeyLTBOUQZKCZKUIQ-UHFFFAOYSA-N
XLogP7.43
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 57.43
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

4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine
CID 71007805
4-cyclohexyloxy-3-(furan-3-yl)-1-tritylpyrazolo[4,3-c]pyridine
CID 59619118
4-[6-[4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridin-3-yl]-2-pyridinyl]morpholine
CID 66825310
3-ethyl-6-methyl-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
CID 123593101
[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol
CID 90400910
3-(1H-indazol-5-yl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 66826754
4-phenoxyoxane
CID 58483739
1-methyl-4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridine
CID 71037327
3-iodo-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]phenyl]methanone
CID 159080527
3-(3H-benzimidazol-5-yl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;1-methyl-4-(oxan-4-yloxy)-3-(1-propan-2-ylbenzimidazol-5-yl)pyrazolo[4,3-c]pyridine;1-methyl-4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)pyrazolo[4,3-c]pyridine;4-(oxan-4-yloxy)-3-(1-propan-2-ylbenzimidazol-5-yl)-1H-pyrrolo[3,4-c]pyridine;4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1H-pyrrolo[3,4-c]pyridine
CID 159998471
3-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 56942365
N-methyl-3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 66828941

Frequently Asked Questions

What is the IUPAC name of 3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine (CID 66826839) is 3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine is C1=NCc2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccnc(OC5CCOCC5)c34)ccc21.
What is the InChIKey of 3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine?
The InChIKey is LTBOUQZKCZKUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O2/c1-4-10-30(11-5-1)38(31-12-6-2-7-13-31,32-14-8-3-9-15-32)42-34-18-21-40-37(44-33-19-22-43-23-20-33)35(34)36(41-42)27-16-17-28-25-39-26-29(28)24-27/h1-18,21,24-25,33H,19-20,22-23,26H2.
What are the key properties of 3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine?
3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine has a molecular weight of 576.70 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 66826839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).