4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine

C40H37N5O2 — CID 71007805

IUPAC4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine
SMILESCC(C)n1cnc2ccc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccnc(OC5CCOCC5)c34)cc21
InChIInChI=1S/C40H37N5O2/c1-28(2)44-27-42-34-19-18-29(26-36(34)44)38-37-35(20-23-41-39(37)47-33-21-24-46-25-22-33)45(43-38)40(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-20,23,26-28,33H,21-22,24-25H2,1-2H3
InChIKeyDBQBICMYSMIWJN-UHFFFAOYSA-N
MW619.77 g/mol
LogP8.43
Rot. Bonds8

About 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine

4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine (PubChem CID 71007805) has the molecular formula C40H37N5O2 and a molecular weight of 619.77 g/mol. Its IUPAC name is 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine
PubChem CID71007805
Molecular FormulaC40H37N5O2
Molecular Weight619.77 g/mol
Exact Mass619.29
IUPAC Name4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine
SMILESCC(C)n1cnc2ccc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccnc(OC5CCOCC5)c34)cc21
InChIInChI=1S/C40H37N5O2/c1-28(2)44-27-42-34-19-18-29(26-36(34)44)38-37-35(20-23-41-39(37)47-33-21-24-46-25-22-33)45(43-38)40(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-20,23,26-28,33H,21-22,24-25H2,1-2H3
InChIKeyDBQBICMYSMIWJN-UHFFFAOYSA-N
XLogP8.43
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine with MolForge

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Related Compounds

3-(3H-isoindol-5-yl)-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
CID 66826839
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-(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-ethyl-6-methyl-4-(oxan-4-yloxy)-1-tritylpyrazolo[4,3-c]pyridine
CID 123593101
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
[4-(oxan-4-yloxy)-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyrazolo[4,3-c]pyridin-1-yl]thallium
CID 163440095
1-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperidin-4-ol
CID 118655258
3-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine
CID 56942365
3-methyl-4-(oxan-4-yloxy)-2H-pyrazolo[4,3-c]pyridine
CID 59618824
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
[6-fluoro-3-(2-morpholin-4-yl-4-pyridinyl)-1-tritylindazol-5-yl]methanol
CID 90400910

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine?
The IUPAC name of 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine (CID 71007805) is 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine.
What is the SMILES notation for 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine?
The canonical SMILES for 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine is CC(C)n1cnc2ccc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccnc(OC5CCOCC5)c34)cc21.
What is the InChIKey of 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine?
The InChIKey is DBQBICMYSMIWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N5O2/c1-28(2)44-27-42-34-19-18-29(26-36(34)44)38-37-35(20-23-41-39(37)47-33-21-24-46-25-22-33)45(43-38)40(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-20,23,26-28,33H,21-22,24-25H2,1-2H3.
What are the key properties of 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine?
4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine has a molecular weight of 619.77 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1-tritylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 71007805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).