3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C22H32N4O2 — CID 133122529

IUPAC3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(Cc3ccc4[nH]ccc4c3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C22H32N4O2/c1-24-10-12-26(13-11-24)21-7-9-25(16-19(21)3-5-22(27)28)15-17-2-4-20-18(14-17)6-8-23-20/h2,4,6,8,14,19,21,23H,3,5,7,9-13,15-16H2,1H3,(H,27,28)/t19-,21+/m0/s1
InChIKeyDFNDXOMYVXIWII-PZJWPPBQSA-N
MW384.52 g/mol
LogP2.47
Rot. Bonds6

About 3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 133122529) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID133122529
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(Cc3ccc4[nH]ccc4c3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C22H32N4O2/c1-24-10-12-26(13-11-24)21-7-9-25(16-19(21)3-5-22(27)28)15-17-2-4-20-18(14-17)6-8-23-20/h2,4,6,8,14,19,21,23H,3,5,7,9-13,15-16H2,1H3,(H,27,28)/t19-,21+/m0/s1
InChIKeyDFNDXOMYVXIWII-PZJWPPBQSA-N
XLogP2.47
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72868842
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759209
3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133132462
3-[(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133111351
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propanoic acid
CID 133125646
3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133135047
5-[(4-methylpiperidin-1-yl)methyl]-1H-indole
CID 90949338
1-[4-[[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]phenyl]ethanone
CID 72842287
(4aS,8aR)-1-(4-hydroxybutyl)-6-(1H-indol-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70717355
3-[(3R,4S)-1-(benzylcarbamoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72887730
3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 118760522
N-[(4S,5S)-5-hydroxy-1-(1H-indol-5-ylmethyl)azepan-4-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 133122529) is 3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is CN1CCN([C@@H]2CCN(Cc3ccc4[nH]ccc4c3)C[C@@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is DFNDXOMYVXIWII-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-24-10-12-26(13-11-24)21-7-9-25(16-19(21)3-5-22(27)28)15-17-2-4-20-18(14-17)6-8-23-20/h2,4,6,8,14,19,21,23H,3,5,7,9-13,15-16H2,1H3,(H,27,28)/t19-,21+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 384.52 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133122529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).