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

C29H31N5O5 — CID 134451364

IUPAC3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C(=O)O)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C29H31N5O5/c1-19(20-7-4-3-5-8-20)15-23(35)33-13-11-29(39,12-14-33)17-34-18-30-24-25(27(34)36)31-32(2)26(24)21-9-6-10-22(16-21)28(37)38/h3-10,16,18-19,39H,11-15,17H2,1-2H3,(H,37,38)/t19-/m1/s1
InChIKeyCGRDUIJOGPNDJQ-LJQANCHMSA-N
MW529.60 g/mol
LogP3.04
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]benzoic acid

3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid (PubChem CID 134451364) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 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]benzoic acid.

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]benzoic acid
PubChem CID134451364
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C(=O)O)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C29H31N5O5/c1-19(20-7-4-3-5-8-20)15-23(35)33-13-11-29(39,12-14-33)17-34-18-30-24-25(27(34)36)31-32(2)26(24)21-9-6-10-22(16-21)28(37)38/h3-10,16,18-19,39H,11-15,17H2,1-2H3,(H,37,38)/t19-/m1/s1
InChIKeyCGRDUIJOGPNDJQ-LJQANCHMSA-N
XLogP3.04
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.04
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]benzoic acid?
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]benzoic acid (CID 134451364) is 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid.
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]benzoic acid?
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]benzoic acid is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C(=O)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]benzoic acid?
The InChIKey is CGRDUIJOGPNDJQ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-19(20-7-4-3-5-8-20)15-23(35)33-13-11-29(39,12-14-33)17-34-18-30-24-25(27(34)36)31-32(2)26(24)21-9-6-10-22(16-21)28(37)38/h3-10,16,18-19,39H,11-15,17H2,1-2H3,(H,37,38)/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]benzoic acid?
3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 529.60 g/mol, XLogP of 3.04, 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]benzoic acid is sourced from PubChem (CID 134451364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).