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

C25H31N5O3 — CID 134451452

IUPAC6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-prop-1-en-2-ylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC=C(C)c1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C
InChIInChI=1S/C25H31N5O3/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,1,10-15H2,2-4H3/t18-/m1/s1
InChIKeyDCUPIMILEVPMGQ-GOSISDBHSA-N
MW449.56 g/mol
LogP2.71
Rot. Bonds6

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

6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-prop-1-en-2-ylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451452) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-prop-1-en-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-prop-1-en-2-ylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451452
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-prop-1-en-2-ylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC=C(C)c1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C
InChIInChI=1S/C25H31N5O3/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,1,10-15H2,2-4H3/t18-/m1/s1
InChIKeyDCUPIMILEVPMGQ-GOSISDBHSA-N
XLogP2.71
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.71
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-prop-1-en-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-prop-1-en-2-ylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451452) is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-prop-1-en-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-prop-1-en-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-prop-1-en-2-ylpyrazolo[4,3-d]pyrimidin-7-one is C=C(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-prop-1-en-2-ylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is DCUPIMILEVPMGQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H31N5O3/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,1,10-15H2,2-4H3/t18-/m1/s1.
What are the key properties of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-prop-1-en-2-ylpyrazolo[4,3-d]pyrimidin-7-one?
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-prop-1-en-2-ylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 449.56 g/mol, XLogP of 2.71, 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-prop-1-en-2-ylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).