4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine

C40H40BN5O3 — CID 123172939

IUPAC4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine
SMILESCC1(C)OB(c2cnc3c(c2)c(-c2ccnc(N4CCOCC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C40H40BN5O3/c1-38(2)39(3,4)49-41(48-38)33-27-34-36(29-20-21-42-35(26-29)45-22-24-47-25-23-45)44-46(37(34)43-28-33)40(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,26-28H,22-25H2,1-4H3
InChIKeyPQAQUQIOWNAXFL-UHFFFAOYSA-N
MW649.60 g/mol
LogP6.47
Rot. Bonds7

About 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine

4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine (PubChem CID 123172939) has the molecular formula C40H40BN5O3 and a molecular weight of 649.60 g/mol. Its IUPAC name is 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine
PubChem CID123172939
Molecular FormulaC40H40BN5O3
Molecular Weight649.60 g/mol
Exact Mass649.32
IUPAC Name4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine
SMILESCC1(C)OB(c2cnc3c(c2)c(-c2ccnc(N4CCOCC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C40H40BN5O3/c1-38(2)39(3,4)49-41(48-38)33-27-34-36(29-20-21-42-35(26-29)45-22-24-47-25-23-45)44-46(37(34)43-28-33)40(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,26-28H,22-25H2,1-4H3
InChIKeyPQAQUQIOWNAXFL-UHFFFAOYSA-N
XLogP6.47
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.60
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine (CID 123172939) is 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine is CC1(C)OB(c2cnc3c(c2)c(-c2ccnc(N4CCOCC4)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.
What is the InChIKey of 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine?
The InChIKey is PQAQUQIOWNAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40BN5O3/c1-38(2)39(3,4)49-41(48-38)33-27-34-36(29-20-21-42-35(26-29)45-22-24-47-25-23-45)44-46(37(34)43-28-33)40(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-21,26-28H,22-25H2,1-4H3.
What are the key properties of 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine?
4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine has a molecular weight of 649.60 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 123172939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).