(E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid

C20H30N4O2 — CID 67128791

IUPAC(E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cnc(N[C@@H]2CCCN(CCC3CCCC3)C2)cn1)C(=O)O
InChIInChI=1S/C20H30N4O2/c1-15(20(25)26)11-18-12-22-19(13-21-18)23-17-7-4-9-24(14-17)10-8-16-5-2-3-6-16/h11-13,16-17H,2-10,14H2,1H3,(H,22,23)(H,25,26)/b15-11+/t17-/m1/s1
InChIKeyMGJPILKGBUGWOT-GSPCDJLXSA-N
MW358.49 g/mol
LogP3.42
Rot. Bonds7

About (E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid

(E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid (PubChem CID 67128791) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
PubChem CID67128791
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cnc(N[C@@H]2CCCN(CCC3CCCC3)C2)cn1)C(=O)O
InChIInChI=1S/C20H30N4O2/c1-15(20(25)26)11-18-12-22-19(13-21-18)23-17-7-4-9-24(14-17)10-8-16-5-2-3-6-16/h11-13,16-17H,2-10,14H2,1H3,(H,22,23)(H,25,26)/b15-11+/t17-/m1/s1
InChIKeyMGJPILKGBUGWOT-GSPCDJLXSA-N
XLogP3.42
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128922
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67128918
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 136653803
3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67129322
2-methyl-3-[5-[[(3R)-1-(2-naphthalen-1-ylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128896
(E)-3-[5-[[(3R)-1-[2-(3,4-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67128835
(E)-3-[5-[[(3R)-1-(2-cyclohexylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87280616
methyl 3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 67129348
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128671
(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride
CID 135900425
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
3-[5-[[(3R)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128684

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid (CID 67128791) is (E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid is C/C(=C\c1cnc(N[C@@H]2CCCN(CCC3CCCC3)C2)cn1)C(=O)O.
What is the InChIKey of (E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is MGJPILKGBUGWOT-GSPCDJLXSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-15(20(25)26)11-18-12-22-19(13-21-18)23-17-7-4-9-24(14-17)10-8-16-5-2-3-6-16/h11-13,16-17H,2-10,14H2,1H3,(H,22,23)(H,25,26)/b15-11+/t17-/m1/s1.
What are the key properties of (E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 358.49 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[(3R)-1-(2-cyclopentylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67128791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).