[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate

C20H23N5O3 — CID 87636471

IUPAC[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
SMILESCC(=O)ONC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)cn1
InChIInChI=1S/C20H23N5O3/c1-15(26)28-24-20(27)8-7-17-11-22-19(12-21-17)23-18-9-10-25(14-18)13-16-5-3-2-4-6-16/h2-8,11-12,18H,9-10,13-14H2,1H3,(H,22,23)(H,24,27)/b8-7+/t18-/m1/s1
InChIKeyHWYQFHPMQZBFEX-LKGOPFMKSA-N
MW381.44 g/mol
LogP1.77
Rot. Bonds6

About [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate

[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate (PubChem CID 87636471) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate.

Molecular Properties

Compound Name[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
PubChem CID87636471
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
SMILESCC(=O)ONC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)cn1
InChIInChI=1S/C20H23N5O3/c1-15(26)28-24-20(27)8-7-17-11-22-19(12-21-17)23-18-9-10-25(14-18)13-16-5-3-2-4-6-16/h2-8,11-12,18H,9-10,13-14H2,1H3,(H,22,23)(H,24,27)/b8-7+/t18-/m1/s1
InChIKeyHWYQFHPMQZBFEX-LKGOPFMKSA-N
XLogP1.77
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate with MolForge

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Related Compounds

acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
methyl 3-[5-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90975776
3-[5-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68962577
(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87637718
[[(E)-3-[6-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
CID 87636200
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
[[(E)-3-[6-[[(3R)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoyl]amino] acetate
CID 87636640
ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90867370
ethyl 3-[5-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 91122127

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate?
The IUPAC name of [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate (CID 87636471) is [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate.
What is the SMILES notation for [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate?
The canonical SMILES for [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate is CC(=O)ONC(=O)/C=C/c1cnc(N[C@@H]2CCN(Cc3ccccc3)C2)cn1.
What is the InChIKey of [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate?
The InChIKey is HWYQFHPMQZBFEX-LKGOPFMKSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-15(26)28-24-20(27)8-7-17-11-22-19(12-21-17)23-18-9-10-25(14-18)13-16-5-3-2-4-6-16/h2-8,11-12,18H,9-10,13-14H2,1H3,(H,22,23)(H,24,27)/b8-7+/t18-/m1/s1.
What are the key properties of [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate?
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate has a molecular weight of 381.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate is sourced from PubChem (CID 87636471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).