3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid

C21H29N5O2 — CID 72854497

IUPAC3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(c3cnc4ccccc4n3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C21H29N5O2/c1-24-10-12-25(13-11-24)19-8-9-26(15-16(19)6-7-21(27)28)20-14-22-17-4-2-3-5-18(17)23-20/h2-5,14,16,19H,6-13,15H2,1H3,(H,27,28)/t16-,19+/m1/s1
InChIKeyMVLSNQSIGJYMIH-APWZRJJASA-N
MW383.50 g/mol
LogP1.94
Rot. Bonds5

About 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid (PubChem CID 72854497) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid
PubChem CID72854497
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid
SMILESCN1CCN([C@H]2CCN(c3cnc4ccccc4n3)C[C@H]2CCC(=O)O)CC1
InChIInChI=1S/C21H29N5O2/c1-24-10-12-25(13-11-24)19-8-9-26(15-16(19)6-7-21(27)28)20-14-22-17-4-2-3-5-18(17)23-20/h2-5,14,16,19H,6-13,15H2,1H3,(H,27,28)/t16-,19+/m1/s1
InChIKeyMVLSNQSIGJYMIH-APWZRJJASA-N
XLogP1.94
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72882356
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-[6-(propan-2-ylamino)pyrimidin-4-yl]piperidin-3-yl]propanoic acid
CID 133127727
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)-4-(4-methylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanoic acid
CID 118759209
1-quinoxalin-2-ylazepane-4-carboxylic acid
CID 139695402
3-[(3R,4S)-1-(1,2-dimethylpyrrole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72940849
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-thiophen-2-ylsulfonylpiperidin-3-yl]propanoic acid
CID 133126956
3-[(3S,4R)-1-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133109614
(2-amino-2-oxoethyl)-[2-(1-quinoxalin-2-ylpiperidin-4-yl)ethyl]carbamic acid
CID 67136648
3-[(3R,4S)-1-(furan-3-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72868842
3-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72870666
3-[(3S,4R)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
CID 133133054

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid (CID 72854497) is 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid is CN1CCN([C@H]2CCN(c3cnc4ccccc4n3)C[C@H]2CCC(=O)O)CC1.
What is the InChIKey of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid?
The InChIKey is MVLSNQSIGJYMIH-APWZRJJASA-N. The full InChI is InChI=1S/C21H29N5O2/c1-24-10-12-25(13-11-24)19-8-9-26(15-16(19)6-7-21(27)28)20-14-22-17-4-2-3-5-18(17)23-20/h2-5,14,16,19H,6-13,15H2,1H3,(H,27,28)/t16-,19+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-quinoxalin-2-ylpiperidin-3-yl]propanoic acid has a molecular weight of 383.50 g/mol, XLogP of 1.94, 5 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-quinoxalin-2-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72854497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).