6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one

C28H28N4O3 — CID 134810111

IUPAC6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
SMILESO=C(COc1ccccc1)N1CCc2c(n(Cc3cccnc3)n(CCc3ccccc3)c2=O)C1
InChIInChI=1S/C28H28N4O3/c33-27(21-35-24-11-5-2-6-12-24)30-16-14-25-26(20-30)32(19-23-10-7-15-29-18-23)31(28(25)34)17-13-22-8-3-1-4-9-22/h1-12,15,18H,13-14,16-17,19-21H2
InChIKeyAOHXAVDCOOKTNE-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.30
Rot. Bonds8

About 6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one

6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one (PubChem CID 134810111) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
PubChem CID134810111
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one
SMILESO=C(COc1ccccc1)N1CCc2c(n(Cc3cccnc3)n(CCc3ccccc3)c2=O)C1
InChIInChI=1S/C28H28N4O3/c33-27(21-35-24-11-5-2-6-12-24)30-16-14-25-26(20-30)32(19-23-10-7-15-29-18-23)31(28(25)34)17-13-22-8-3-1-4-9-22/h1-12,15,18H,13-14,16-17,19-21H2
InChIKeyAOHXAVDCOOKTNE-UHFFFAOYSA-N
XLogP3.30
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one (CID 134810111) is 6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one is O=C(COc1ccccc1)N1CCc2c(n(Cc3cccnc3)n(CCc3ccccc3)c2=O)C1.
What is the InChIKey of 6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
The InChIKey is AOHXAVDCOOKTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c33-27(21-35-24-11-5-2-6-12-24)30-16-14-25-26(20-30)32(19-23-10-7-15-29-18-23)31(28(25)34)17-13-22-8-3-1-4-9-22/h1-12,15,18H,13-14,16-17,19-21H2.
What are the key properties of 6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one?
6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one has a molecular weight of 468.56 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenoxyacetyl)-2-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 134810111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).