(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

C20H23N5O3 — CID 156586709

IUPAC(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CCCc2ccccc2)CN(c2ncnc3[nH]ncc23)CC[C@@H]1O
InChIInChI=1S/C20H23N5O3/c26-16-8-10-25(18-15-11-23-24-17(15)21-13-22-18)12-20(16,19(27)28)9-4-7-14-5-2-1-3-6-14/h1-3,5-6,11,13,16,26H,4,7-10,12H2,(H,27,28)(H,21,22,23,24)/t16-,20+/m0/s1
InChIKeyFLXMZBCIRFEBIB-OXJNMPFZSA-N
MW381.44 g/mol
LogP2.02
Rot. Bonds6

About (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid

(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 156586709) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID156586709
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@]1(CCCc2ccccc2)CN(c2ncnc3[nH]ncc23)CC[C@@H]1O
InChIInChI=1S/C20H23N5O3/c26-16-8-10-25(18-15-11-23-24-17(15)21-13-22-18)12-20(16,19(27)28)9-4-7-14-5-2-1-3-6-14/h1-3,5-6,11,13,16,26H,4,7-10,12H2,(H,27,28)(H,21,22,23,24)/t16-,20+/m0/s1
InChIKeyFLXMZBCIRFEBIB-OXJNMPFZSA-N
XLogP2.02
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 71975881
1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 84818655
(3R,4R)-1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 162635464
(3R,4S)-4-hydroxy-1-[2-(methylamino)pyrimidine-5-carbonyl]-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165421655
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 155912272
(3R,4S)-1-[2-(dimethylamino)acetyl]-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584031
(3R,4R)-1-(2-amino-1,3-thiazole-5-carbonyl)-4-hydroxy-3-(3-phenylpropyl)piperidine-3-carboxylic acid;formic acid
CID 171322557
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(thian-4-yl)piperidine-3-carboxylic acid
CID 155915327
(3R,4S)-4-hydroxy-1-(4-hydroxybenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 165418274
(3R,4S)-4-hydroxy-1-(1H-indole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 156584797
(3R,4S)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 155916738
(3R,4R)-3-(hydroxymethyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-ol
CID 134711259

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid (CID 156586709) is (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid is O=C(O)[C@]1(CCCc2ccccc2)CN(c2ncnc3[nH]ncc23)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is FLXMZBCIRFEBIB-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H23N5O3/c26-16-8-10-25(18-15-11-23-24-17(15)21-13-22-18)12-20(16,19(27)28)9-4-7-14-5-2-1-3-6-14/h1-3,5-6,11,13,16,26H,4,7-10,12H2,(H,27,28)(H,21,22,23,24)/t16-,20+/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
(3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 381.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-3-(3-phenylpropyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 156586709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).