6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one

C25H33N5O3 — CID 134451155

IUPAC6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)c1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C
InChIInChI=1S/C25H33N5O3/c1-17(2)23-21-22(27-28(23)4)24(32)30(16-26-21)15-25(33)10-12-29(13-11-25)20(31)14-18(3)19-8-6-5-7-9-19/h5-9,16-18,33H,10-15H2,1-4H3/t18-/m1/s1
InChIKeyCMWVDWXFTJRJAH-GOSISDBHSA-N
MW451.57 g/mol
LogP2.80
Rot. Bonds6

About 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one

6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451155) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451155
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)c1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C
InChIInChI=1S/C25H33N5O3/c1-17(2)23-21-22(27-28(23)4)24(32)30(16-26-21)15-25(33)10-12-29(13-11-25)20(31)14-18(3)19-8-6-5-7-9-19/h5-9,16-18,33H,10-15H2,1-4H3/t18-/m1/s1
InChIKeyCMWVDWXFTJRJAH-GOSISDBHSA-N
XLogP2.80
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451155) is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one is CC(C)c1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C.
What is the InChIKey of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is CMWVDWXFTJRJAH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-17(2)23-21-22(27-28(23)4)24(32)30(16-26-21)15-25(33)10-12-29(13-11-25)20(31)14-18(3)19-8-6-5-7-9-19/h5-9,16-18,33H,10-15H2,1-4H3/t18-/m1/s1.
What are the key properties of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one?
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 451.57 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-propan-2-ylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).