3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid

C20H33N5O3 — CID 72856563

IUPAC3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
SMILESCc1ccnn1CCC(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C20H33N5O3/c1-16-5-8-21-25(16)10-7-19(26)24-9-6-18(17(15-24)3-4-20(27)28)23-13-11-22(2)12-14-23/h5,8,17-18H,3-4,6-7,9-15H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
InChIKeyCWQGLRVKRMOSRF-MSOLQXFVSA-N
MW391.52 g/mol
LogP0.91
Rot. Bonds7

About 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 72856563) 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-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID72856563
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
SMILESCc1ccnn1CCC(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C20H33N5O3/c1-16-5-8-21-25(16)10-7-19(26)24-9-6-18(17(15-24)3-4-20(27)28)23-13-11-22(2)12-14-23/h5,8,17-18H,3-4,6-7,9-15H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
InChIKeyCWQGLRVKRMOSRF-MSOLQXFVSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid (CID 72856563) is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid is Cc1ccnn1CCC(=O)N1CC[C@H](N2CCN(C)CC2)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is CWQGLRVKRMOSRF-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-16-5-8-21-25(16)10-7-19(26)24-9-6-18(17(15-24)3-4-20(27)28)23-13-11-22(2)12-14-23/h5,8,17-18H,3-4,6-7,9-15H2,1-2H3,(H,27,28)/t17-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 391.52 g/mol, XLogP of 0.91, 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-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72856563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).