2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C26H27N5O5 — CID 119081290

IUPAC2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2cc(C)nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H27N5O5/c1-16-11-20(24-17(2)30-31(26(24)28-16)19-9-7-6-8-10-19)36-15-23(32)29-27-14-18-12-21(33-3)25(35-5)22(13-18)34-4/h6-14H,15H2,1-5H3,(H,29,32)/b27-14+
InChIKeyBYWFIBRCZKTKIW-MZJWZYIUSA-N
MW489.53 g/mol
LogP3.59
Rot. Bonds9

About 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 119081290) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID119081290
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2cc(C)nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C26H27N5O5/c1-16-11-20(24-17(2)30-31(26(24)28-16)19-9-7-6-8-10-19)36-15-23(32)29-27-14-18-12-21(33-3)25(35-5)22(13-18)34-4/h6-14H,15H2,1-5H3,(H,29,32)/b27-14+
InChIKeyBYWFIBRCZKTKIW-MZJWZYIUSA-N
XLogP3.59
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 119081290) is 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2cc(C)nc3c2c(C)nn3-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is BYWFIBRCZKTKIW-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-16-11-20(24-17(2)30-31(26(24)28-16)19-9-7-6-8-10-19)36-15-23(32)29-27-14-18-12-21(33-3)25(35-5)22(13-18)34-4/h6-14H,15H2,1-5H3,(H,29,32)/b27-14+.
What are the key properties of 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 489.53 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 119081290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).