3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C19H31N5O2 — CID 72882356

IUPAC3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1cnc(C)c(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)n1
InChIInChI=1S/C19H31N5O2/c1-14-12-20-15(2)19(21-14)24-7-6-17(16(13-24)4-5-18(25)26)23-10-8-22(3)9-11-23/h12,16-17H,4-11,13H2,1-3H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyTTXHICDAIQNJEZ-SJORKVTESA-N
MW361.49 g/mol
LogP1.40
Rot. Bonds5

About 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 72882356) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
PubChem CID72882356
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
SMILESCc1cnc(C)c(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)n1
InChIInChI=1S/C19H31N5O2/c1-14-12-20-15(2)19(21-14)24-7-6-17(16(13-24)4-5-18(25)26)23-10-8-22(3)9-11-23/h12,16-17H,4-11,13H2,1-3H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyTTXHICDAIQNJEZ-SJORKVTESA-N
XLogP1.40
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 72882356) is 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is Cc1cnc(C)c(N2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)O)C2)n1.
What is the InChIKey of 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
The InChIKey is TTXHICDAIQNJEZ-SJORKVTESA-N. The full InChI is InChI=1S/C19H31N5O2/c1-14-12-20-15(2)19(21-14)24-7-6-17(16(13-24)4-5-18(25)26)23-10-8-22(3)9-11-23/h12,16-17H,4-11,13H2,1-3H3,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 361.49 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72882356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).