1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C31H34N6O5 — CID 138608411

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc4c(c3)OCCO4)c2=O)CC1
InChIInChI=1S/C31H34N6O5/c38-29(23-8-11-32-17-24(23)21-4-2-1-3-5-21)35-12-9-31(40,10-13-35)19-36-20-33-28-25(30(36)39)18-34-37(28)22-6-7-26-27(16-22)42-15-14-41-26/h1-7,16,18,20,23-24,32,40H,8-15,17,19H2/t23-,24+/m1/s1
InChIKeyICBQESRGJNANIL-RPWUZVMVSA-N
MW570.65 g/mol
LogP2.10
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 138608411) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID138608411
Molecular FormulaC31H34N6O5
Molecular Weight570.65 g/mol
Exact Mass570.26
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc4c(c3)OCCO4)c2=O)CC1
InChIInChI=1S/C31H34N6O5/c38-29(23-8-11-32-17-24(23)21-4-2-1-3-5-21)35-12-9-31(40,10-13-35)19-36-20-33-28-25(30(36)39)18-34-37(28)22-6-7-26-27(16-22)42-15-14-41-26/h1-7,16,18,20,23-24,32,40H,8-15,17,19H2/t23-,24+/m1/s1
InChIKeyICBQESRGJNANIL-RPWUZVMVSA-N
XLogP2.10
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.65
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]acetamide
CID 1433693
US11046681, Example 169
CID 138609583
US11046681, Example 44
CID 162370644
US11046681, Example 64
CID 162370645
7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 177379932
5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 177379934
5-(2,3-Dihydro-1,4-benzodioxin-6-YL)-6-(3-fluorophenyl)-1-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 20853973
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}propanamide
CID 16882448
2-{6-cyclopropyl-4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 25281453
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(1-(4-fluorophenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamide
CID 16798503
Tert-butyl 4-{6-[(2,3-dihydro-1,4-benzodioxin-6-YL)carbamoyl]-2-(4-ethoxyphenyl)pyrazolo[1,5-A]pyrimidin-5-YL}piperidine-1-carboxylate
CID 46256768
7-Benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-YL)-4-methyl-9-oxo-4,5,6,7,8,9-hexahydropyrazolo[1,5-A]pyrido[4,3-D]pyrimidine-3-carboxamide
CID 53053683

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 138608411) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C([C@@H]1CCNC[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc4c(c3)OCCO4)c2=O)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ICBQESRGJNANIL-RPWUZVMVSA-N. The full InChI is InChI=1S/C31H34N6O5/c38-29(23-8-11-32-17-24(23)21-4-2-1-3-5-21)35-12-9-31(40,10-13-35)19-36-20-33-28-25(30(36)39)18-34-37(28)22-6-7-26-27(16-22)42-15-14-41-26/h1-7,16,18,20,23-24,32,40H,8-15,17,19H2/t23-,24+/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 570.65 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[4-hydroxy-1-[(3R,4R)-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 138608411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).