3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C27H29N5O4 — CID 134451184

IUPAC3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1cccc(O)c1
InChIInChI=1S/C27H29N5O4/c1-30-25(20-8-5-9-21(33)16-20)23-24(29-30)26(35)32(18-28-23)17-27(36)12-14-31(15-13-27)22(34)11-10-19-6-3-2-4-7-19/h2-9,16,18,33,36H,10-15,17H2,1H3
InChIKeyFNIZYIAETZCALS-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.49
Rot. Bonds6

About 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451184) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451184
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1cccc(O)c1
InChIInChI=1S/C27H29N5O4/c1-30-25(20-8-5-9-21(33)16-20)23-24(29-30)26(35)32(18-28-23)17-27(36)12-14-31(15-13-27)22(34)11-10-19-6-3-2-4-7-19/h2-9,16,18,33,36H,10-15,17H2,1H3
InChIKeyFNIZYIAETZCALS-UHFFFAOYSA-N
XLogP2.49
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451184) is 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1cccc(O)c1.
What is the InChIKey of 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is FNIZYIAETZCALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-30-25(20-8-5-9-21(33)16-20)23-24(29-30)26(35)32(18-28-23)17-27(36)12-14-31(15-13-27)22(34)11-10-19-6-3-2-4-7-19/h2-9,16,18,33,36H,10-15,17H2,1H3.
What are the key properties of 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 487.56 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).