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

C19H30N4O2 — CID 118759209

IUPAC3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C19H30N4O2/c1-21-9-11-23(12-10-21)18-6-8-22(14-16-3-2-7-20-13-16)15-17(18)4-5-19(24)25/h2-3,7,13,17-18H,4-6,8-12,14-15H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyJBEAPSTWZVPSQH-ZWKOTPCHSA-N
MW346.47 g/mol
LogP1.38
Rot. Bonds6

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

3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid (PubChem CID 118759209) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
PubChem CID118759209
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
SMILESCN1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)O)CC1
InChIInChI=1S/C19H30N4O2/c1-21-9-11-23(12-10-21)18-6-8-22(14-16-3-2-7-20-13-16)15-17(18)4-5-19(24)25/h2-3,7,13,17-18H,4-6,8-12,14-15H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyJBEAPSTWZVPSQH-ZWKOTPCHSA-N
XLogP1.38
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid with MolForge

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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
1-(4-ethylpiperazin-1-yl)-3-[(3S,4R)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpiperidin-3-yl]propan-1-one
CID 126464361
3-[(3S,4R)-1-(1H-indol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133122529
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 72854648
3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133135047
3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133132462
N-cyclooctyl-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
CID 56857665
3-[(3R,4S)-1-[(2-ethylpyrimidin-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
CID 72909440
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid
CID 72854497
3-ethyl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 114510870
3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72882356
3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]propanoic acid
CID 63262981

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid (CID 118759209) is 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid is CN1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid?
The InChIKey is JBEAPSTWZVPSQH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-21-9-11-23(12-10-21)18-6-8-22(14-16-3-2-7-20-13-16)15-17(18)4-5-19(24)25/h2-3,7,13,17-18H,4-6,8-12,14-15H2,1H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid?
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid has a molecular weight of 346.47 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 118759209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).