1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one

C27H29N5O3 — CID 134451212

IUPAC1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one
SMILESCn1c(-c2ccccc2)nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc21
InChIInChI=1S/C27H29N5O3/c1-30-24(21-10-6-3-7-11-21)29-23-25(30)28-19-32(26(23)34)18-27(35)14-16-31(17-15-27)22(33)13-12-20-8-4-2-5-9-20/h2-11,19,35H,12-18H2,1H3
InChIKeyVSRZEZSYLHVTBJ-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.78
Rot. Bonds6

About 1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one

1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one (PubChem CID 134451212) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one.

Molecular Properties

Compound Name1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one
PubChem CID134451212
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one
SMILESCn1c(-c2ccccc2)nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc21
InChIInChI=1S/C27H29N5O3/c1-30-24(21-10-6-3-7-11-21)29-23-25(30)28-19-32(26(23)34)18-27(35)14-16-31(17-15-27)22(33)13-12-20-8-4-2-5-9-20/h2-11,19,35H,12-18H2,1H3
InChIKeyVSRZEZSYLHVTBJ-UHFFFAOYSA-N
XLogP2.78
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide
CID 134451348
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
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-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 168993090
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 134451443
1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-5-methyl-4-phenylpyridin-2-one
CID 146879743
6-chloro-7-(3-chlorophenyl)-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 168993066
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 134451393
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 134451237
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one
CID 166555035
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
CID 134451488
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 1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one?
The IUPAC name of 1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one (CID 134451212) is 1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one.
What is the SMILES notation for 1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one?
The canonical SMILES for 1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one is Cn1c(-c2ccccc2)nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc21.
What is the InChIKey of 1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one?
The InChIKey is VSRZEZSYLHVTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-30-24(21-10-6-3-7-11-21)29-23-25(30)28-19-32(26(23)34)18-27(35)14-16-31(17-15-27)22(33)13-12-20-8-4-2-5-9-20/h2-11,19,35H,12-18H2,1H3.
What are the key properties of 1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one?
1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one has a molecular weight of 471.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one is sourced from PubChem (CID 134451212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).