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

C21H37N5O2 — CID 72903989

IUPAC3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
SMILESCCCn1ncc(CN2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)c1C
InChIInChI=1S/C21H37N5O2/c1-4-8-26-17(2)19(14-22-26)16-24-9-7-20(18(15-24)5-6-21(27)28)25-12-10-23(3)11-13-25/h14,18,20H,4-13,15-16H2,1-3H3,(H,27,28)/t18-,20+/m1/s1
InChIKeyQLWJMLBLYRKFBY-QUCCMNQESA-N
MW391.56 g/mol
LogP1.90
Rot. Bonds8

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

3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid (PubChem CID 72903989) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
PubChem CID72903989
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid
SMILESCCCn1ncc(CN2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)c1C
InChIInChI=1S/C21H37N5O2/c1-4-8-26-17(2)19(14-22-26)16-24-9-7-20(18(15-24)5-6-21(27)28)25-12-10-23(3)11-13-25/h14,18,20H,4-13,15-16H2,1-3H3,(H,27,28)/t18-,20+/m1/s1
InChIKeyQLWJMLBLYRKFBY-QUCCMNQESA-N
XLogP1.90
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.90
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-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid (CID 72903989) is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid is CCCn1ncc(CN2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)c1C.
What is the InChIKey of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
The InChIKey is QLWJMLBLYRKFBY-QUCCMNQESA-N. The full InChI is InChI=1S/C21H37N5O2/c1-4-8-26-17(2)19(14-22-26)16-24-9-7-20(18(15-24)5-6-21(27)28)25-12-10-23(3)11-13-25/h14,18,20H,4-13,15-16H2,1-3H3,(H,27,28)/t18-,20+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid has a molecular weight of 391.56 g/mol, XLogP of 1.90, 8 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-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72903989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).