3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid

C20H33N5O3 — CID 72841812

IUPAC3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(C(=O)CCc3cnn(C)c3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C20H33N5O3/c1-22-9-11-24(12-10-22)18-7-8-25(15-17(18)4-6-20(27)28)19(26)5-3-16-13-21-23(2)14-16/h13-14,17-18H,3-12,15H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
InChIKeyJGIFKCQHIMRKKK-MSOLQXFVSA-N
MW391.52 g/mol
LogP0.68
Rot. Bonds7

About 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 72841812) 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-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID72841812
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(C(=O)CCc3cnn(C)c3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C20H33N5O3/c1-22-9-11-24(12-10-22)18-7-8-25(15-17(18)4-6-20(27)28)19(26)5-3-16-13-21-23(2)14-16/h13-14,17-18H,3-12,15H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
InChIKeyJGIFKCQHIMRKKK-MSOLQXFVSA-N
XLogP0.68
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid (CID 72841812) is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(C(=O)CCc3cnn(C)c3)C[C@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is JGIFKCQHIMRKKK-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-22-9-11-24(12-10-22)18-7-8-25(15-17(18)4-6-20(27)28)19(26)5-3-16-13-21-23(2)14-16/h13-14,17-18H,3-12,15H2,1-2H3,(H,27,28)/t17-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 391.52 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72841812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).