3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one

C24H33N5O3 — CID 155903607

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(CN2CNC(c3cnn(C)c3)CC2=O)CC1)c1ccccc1
InChIInChI=1S/C24H33N5O3/c1-18(19-6-4-3-5-7-19)12-22(30)28-10-8-24(32,9-11-28)16-29-17-25-21(13-23(29)31)20-14-26-27(2)15-20/h3-7,14-15,18,21,25,32H,8-13,16-17H2,1-2H3/t18-,21?/m1/s1
InChIKeyUEFNWIDCHJFEBT-ITUIMRKVSA-N
MW439.56 g/mol
LogP1.79
Rot. Bonds6

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one (PubChem CID 155903607) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one
PubChem CID155903607
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(CN2CNC(c3cnn(C)c3)CC2=O)CC1)c1ccccc1
InChIInChI=1S/C24H33N5O3/c1-18(19-6-4-3-5-7-19)12-22(30)28-10-8-24(32,9-11-28)16-29-17-25-21(13-23(29)31)20-14-26-27(2)15-20/h3-7,14-15,18,21,25,32H,8-13,16-17H2,1-2H3/t18-,21?/m1/s1
InChIKeyUEFNWIDCHJFEBT-ITUIMRKVSA-N
XLogP1.79
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US11807646, Example 329
CID 149904760
US10617680, Example 194
CID 155295437
US10766903, Example 41
CID 155903608
US11053213, Example 109
CID 134218662
(6R)-3-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-5,5-dimethyl-6-phenyl-1,3-diazinane-2,4-dione
CID 164639088
US10766903, Example 154
CID 155903644
US10766903, Example 170
CID 155903659
3-(4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
CID 72127349
N-[4-(3,4-difluorophenyl)butan-2-yl]-1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxamide
CID 86957593
(3S)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
CID 95776181
(3R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
CID 95776182
(3S)-3-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]butanamide
CID 95776183

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one (CID 155903607) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one is C[C@H](CC(=O)N1CCC(O)(CN2CNC(c3cnn(C)c3)CC2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one?
The InChIKey is UEFNWIDCHJFEBT-ITUIMRKVSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-18(19-6-4-3-5-7-19)12-22(30)28-10-8-24(32,9-11-28)16-29-17-25-21(13-23(29)31)20-14-26-27(2)15-20/h3-7,14-15,18,21,25,32H,8-13,16-17H2,1-2H3/t18-,21?/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one has a molecular weight of 439.56 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(1-methylpyrazol-4-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 155903607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).