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

C29H32N6O4 — CID 134451266

IUPAC3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C(N)=O)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C29H32N6O4/c1-19(20-7-4-3-5-8-20)15-23(36)34-13-11-29(39,12-14-34)17-35-18-31-24-25(28(35)38)32-33(2)26(24)21-9-6-10-22(16-21)27(30)37/h3-10,16,18-19,39H,11-15,17H2,1-2H3,(H2,30,37)/t19-/m1/s1
InChIKeyJDLLYACWFFLZNR-LJQANCHMSA-N
MW528.61 g/mol
LogP2.44
Rot. Bonds7

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

3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide (PubChem CID 134451266) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide
PubChem CID134451266
Molecular FormulaC29H32N6O4
Molecular Weight528.61 g/mol
Exact Mass528.25
IUPAC Name3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C(N)=O)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C29H32N6O4/c1-19(20-7-4-3-5-8-20)15-23(36)34-13-11-29(39,12-14-34)17-35-18-31-24-25(28(35)38)32-33(2)26(24)21-9-6-10-22(16-21)27(30)37/h3-10,16,18-19,39H,11-15,17H2,1-2H3,(H2,30,37)/t19-/m1/s1
InChIKeyJDLLYACWFFLZNR-LJQANCHMSA-N
XLogP2.44
TPSA136.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide?
The IUPAC name of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide (CID 134451266) is 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C(N)=O)c4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide?
The InChIKey is JDLLYACWFFLZNR-LJQANCHMSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-19(20-7-4-3-5-8-20)15-23(36)34-13-11-29(39,12-14-34)17-35-18-31-24-25(28(35)38)32-33(2)26(24)21-9-6-10-22(16-21)27(30)37/h3-10,16,18-19,39H,11-15,17H2,1-2H3,(H2,30,37)/t19-/m1/s1.
What are the key properties of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide?
3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide has a molecular weight of 528.61 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 134451266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).