1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one

C31H34N4O3 — CID 134218662

IUPAC1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3cnn(C)c3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C31H34N4O3/c1-23(24-9-5-3-6-10-24)17-29(36)34-15-13-31(38,14-16-34)22-35-21-28(26-19-32-33(2)20-26)27(18-30(35)37)25-11-7-4-8-12-25/h3-12,18-21,23,38H,13-17,22H2,1-2H3/t23-/m1/s1
InChIKeyGXAYCXUMEQVMJL-HSZRJFAPSA-N
MW510.64 g/mol
LogP4.46
Rot. Bonds7

About 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one

1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one (PubChem CID 134218662) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one.

Molecular Properties

Compound Name1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one
PubChem CID134218662
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Name1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3cnn(C)c3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C31H34N4O3/c1-23(24-9-5-3-6-10-24)17-29(36)34-15-13-31(38,14-16-34)22-35-21-28(26-19-32-33(2)20-26)27(18-30(35)37)25-11-7-4-8-12-25/h3-12,18-21,23,38H,13-17,22H2,1-2H3/t23-/m1/s1
InChIKeyGXAYCXUMEQVMJL-HSZRJFAPSA-N
XLogP4.46
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-tert-butylphenyl){1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone
CID 16190561
US11053213, Example 9
CID 134218629
2-(1-{(3R,6R)-1-[(2-Cyclobutylphenyl)carbonyl]-6-methylpiperidin-3-yl}-1H-pyrazol-4-yl)propan-2-ol
CID 121314182
2-{1-[(3R,6R)-6-Methyl-1-{[2-(1-methylethyl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121344805
2-(1-{(3R,6R)-1-[(2-Cyclopropylphenyl)carbonyl]-6-methylpiperidin-3-yl}-1H-pyrazol-4-yl)propan-2-ol
CID 121344807
US10766903, Example 54
CID 134451345
US10617680, Example 157
CID 135355257
US10617680, Example 193
CID 155295436
US10617680, Example 194
CID 155295437
US10766903, Example 40
CID 155903607
US10766903, Example 41
CID 155903608
1-{1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone
CID 70763897

Frequently Asked Questions

What is the IUPAC name of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one?
The IUPAC name of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one (CID 134218662) is 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one.
What is the SMILES notation for 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one?
The canonical SMILES for 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one is C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3cnn(C)c3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one?
The InChIKey is GXAYCXUMEQVMJL-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-23(24-9-5-3-6-10-24)17-29(36)34-15-13-31(38,14-16-34)22-35-21-28(26-19-32-33(2)20-26)27(18-30(35)37)25-11-7-4-8-12-25/h3-12,18-21,23,38H,13-17,22H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one?
1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one has a molecular weight of 510.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5-(1-methylpyrazol-4-yl)-4-phenylpyridin-2-one is sourced from PubChem (CID 134218662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).