2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C19H28N6O2 — CID 134485773

IUPAC2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCN(C2=CNC3=NC=C(C(=O)NC(C)C)C3N2)C[C@@H]1CC
InChIInChI=1S/C19H28N6O2/c1-5-13-11-24(7-8-25(13)16(26)6-2)15-10-21-18-17(23-15)14(9-20-18)19(27)22-12(3)4/h6,9-10,12-13,17,23H,2,5,7-8,11H2,1,3-4H3,(H,20,21)(H,22,27)/t13-,17?/m0/s1
InChIKeyWYKKKLVDUKFFKZ-CWQZNGJJSA-N
MW372.47 g/mol
LogP0.28
Rot. Bonds5

About 2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 134485773) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID134485773
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCN(C2=CNC3=NC=C(C(=O)NC(C)C)C3N2)C[C@@H]1CC
InChIInChI=1S/C19H28N6O2/c1-5-13-11-24(7-8-25(13)16(26)6-2)15-10-21-18-17(23-15)14(9-20-18)19(27)22-12(3)4/h6,9-10,12-13,17,23H,2,5,7-8,11H2,1,3-4H3,(H,20,21)(H,22,27)/t13-,17?/m0/s1
InChIKeyWYKKKLVDUKFFKZ-CWQZNGJJSA-N
XLogP0.28
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
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3-[(3S)-3-(2-methylpropyl)-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
CID 159923061
1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one
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CID 172889777
3-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-7H-cyclopenta[b]pyrazine-5-carboxamide
CID 160524898
1-[2-ethyl-4-(2-pyrazol-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 127266028
1-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-2-(pyrazol-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 166752830
1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
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1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
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1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 134485773) is 2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCN(C2=CNC3=NC=C(C(=O)NC(C)C)C3N2)C[C@@H]1CC.
What is the InChIKey of 2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is WYKKKLVDUKFFKZ-CWQZNGJJSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-5-13-11-24(7-8-25(13)16(26)6-2)15-10-21-18-17(23-15)14(9-20-18)19(27)22-12(3)4/h6,9-10,12-13,17,23H,2,5,7-8,11H2,1,3-4H3,(H,20,21)(H,22,27)/t13-,17?/m0/s1.
What are the key properties of 2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethyl-4-prop-2-enoylpiperazin-1-yl]-N-propan-2-yl-4,7a-dihydro-1H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 134485773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).