methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate

C25H36N4O4 — CID 133125196

IUPACmethyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC[C@@H]1N1CCOCC1
InChIInChI=1S/C25H36N4O4/c1-19-22(25(31)29(26(19)2)21-7-5-4-6-8-21)18-27-12-11-23(28-13-15-33-16-14-28)20(17-27)9-10-24(30)32-3/h4-8,20,23H,9-18H2,1-3H3/t20-,23+/m1/s1
InChIKeyJPBJLROXUFDCAE-OFNKIYASSA-N
MW456.59 g/mol
LogP1.96
Rot. Bonds7

About methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate

methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate (PubChem CID 133125196) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
PubChem CID133125196
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Namemethyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
SMILESCOC(=O)CC[C@@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC[C@@H]1N1CCOCC1
InChIInChI=1S/C25H36N4O4/c1-19-22(25(31)29(26(19)2)21-7-5-4-6-8-21)18-27-12-11-23(28-13-15-33-16-14-28)20(17-27)9-10-24(30)32-3/h4-8,20,23H,9-18H2,1-3H3/t20-,23+/m1/s1
InChIKeyJPBJLROXUFDCAE-OFNKIYASSA-N
XLogP1.96
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
methyl 3-[(3R,4S)-4-morpholin-4-yl-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
CID 133122136
methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 26336414
4-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 50963780
1,5-dimethyl-4-[[(2R)-2-(4-methylpentyl)morpholin-4-yl]methyl]-2-phenylpyrazol-3-one
CID 28732080
3-[(3R,4S)-1-[(1-methylindol-2-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72913178
3-[(3S,4R)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759116
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
4-[[(3S)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 28871487
methyl 3-[(3S,4R)-1-(2-phenylethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]propanoate
CID 118756072
3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72853049
3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 29150657

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate (CID 133125196) is methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate is COC(=O)CC[C@@H]1CN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC[C@@H]1N1CCOCC1.
What is the InChIKey of methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
The InChIKey is JPBJLROXUFDCAE-OFNKIYASSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-19-22(25(31)29(26(19)2)21-7-5-4-6-8-21)18-27-12-11-23(28-13-15-33-16-14-28)20(17-27)9-10-24(30)32-3/h4-8,20,23H,9-18H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate?
methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate has a molecular weight of 456.59 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,4S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate is sourced from PubChem (CID 133125196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).