3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid

C20H33N5O3 — CID 72865859

IUPAC3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(C(=O)CCCc3cn[nH]c3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C20H33N5O3/c1-23-9-11-24(12-10-23)18-7-8-25(15-17(18)5-6-20(27)28)19(26)4-2-3-16-13-21-22-14-16/h13-14,17-18H,2-12,15H2,1H3,(H,21,22)(H,27,28)/t17-,18+/m1/s1
InChIKeyRGBOTJXPTVTHMU-MSOLQXFVSA-N
MW391.52 g/mol
LogP1.06
Rot. Bonds8

About 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid (PubChem CID 72865859) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid
PubChem CID72865859
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(C(=O)CCCc3cn[nH]c3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C20H33N5O3/c1-23-9-11-24(12-10-23)18-7-8-25(15-17(18)5-6-20(27)28)19(26)4-2-3-16-13-21-22-14-16/h13-14,17-18H,2-12,15H2,1H3,(H,21,22)(H,27,28)/t17-,18+/m1/s1
InChIKeyRGBOTJXPTVTHMU-MSOLQXFVSA-N
XLogP1.06
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
CID 133133054
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56872537
(2R)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid
CID 95555728
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]propanoic acid
CID 133128240
3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72860858
3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133130968
3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72940849
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 118784290
methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate
CID 156584718
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 72854648
1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56908749

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid (CID 72865859) is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(C(=O)CCCc3cn[nH]c3)C[C@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is RGBOTJXPTVTHMU-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-23-9-11-24(12-10-23)18-7-8-25(15-17(18)5-6-20(27)28)19(26)4-2-3-16-13-21-22-14-16/h13-14,17-18H,2-12,15H2,1H3,(H,21,22)(H,27,28)/t17-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 391.52 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72865859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).