3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one

C24H29N3O4S — CID 166555035

IUPAC3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(CCCO)csc3c2=O)CC1
InChIInChI=1S/C24H29N3O4S/c28-14-4-7-19-15-32-22-21(19)25-17-27(23(22)30)16-24(31)10-12-26(13-11-24)20(29)9-8-18-5-2-1-3-6-18/h1-3,5-6,15,17,28,31H,4,7-14,16H2
InChIKeyMWAAAAGXTSDWNG-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.37
Rot. Bonds8

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

3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 166555035) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID166555035
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(CCCO)csc3c2=O)CC1
InChIInChI=1S/C24H29N3O4S/c28-14-4-7-19-15-32-22-21(19)25-17-27(23(22)30)16-24(31)10-12-26(13-11-24)20(29)9-8-18-5-2-1-3-6-18/h1-3,5-6,15,17,28,31H,4,7-14,16H2
InChIKeyMWAAAAGXTSDWNG-UHFFFAOYSA-N
XLogP2.37
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451147
1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one
CID 134451212
7-bromo-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 131750081
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 134451443
4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide
CID 134451348
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 134451393
6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 168993090
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-(3-hydroxyprop-1-ynyl)thieno[3,2-d]pyrimidin-4-one
CID 166555961
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 134451237
5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one
CID 134451140
6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 168993066
6-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 167160618

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one (CID 166555035) is 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one is O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(CCCO)csc3c2=O)CC1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MWAAAAGXTSDWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c28-14-4-7-19-15-32-22-21(19)25-17-27(23(22)30)16-24(31)10-12-26(13-11-24)20(29)9-8-18-5-2-1-3-6-18/h1-3,5-6,15,17,28,31H,4,7-14,16H2.
What are the key properties of 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one?
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 455.58 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 166555035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).