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(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one

C23H34N4O3 — CID 177231954

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one
SMILESCC(=O)c1cnc2n1CCN(C(=O)/C=C/CN(C)CC(OC(C)(C)C)=C1CCC1)C2
InChIInChI=1S/C23H34N4O3/c1-17(28)19-14-24-21-16-26(12-13-27(19)21)22(29)10-7-11-25(5)15-20(18-8-6-9-18)30-23(2,3)4/h7,10,14H,6,8-9,11-13,15-16H2,1-5H3/b10-7+
InChIKeyUJAWIZKTOYCACU-JXMROGBWSA-N
MW414.55 g/mol
LogP3.17
Rot. Bonds7

About (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one

(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one (PubChem CID 177231954) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one
PubChem CID177231954
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one
SMILESCC(=O)c1cnc2n1CCN(C(=O)/C=C/CN(C)CC(OC(C)(C)C)=C1CCC1)C2
InChIInChI=1S/C23H34N4O3/c1-17(28)19-14-24-21-16-26(12-13-27(19)21)22(29)10-7-11-25(5)15-20(18-8-6-9-18)30-23(2,3)4/h7,10,14H,6,8-9,11-13,15-16H2,1-5H3/b10-7+
InChIKeyUJAWIZKTOYCACU-JXMROGBWSA-N
XLogP3.17
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one?
The IUPAC name of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one (CID 177231954) is (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one?
The canonical SMILES for (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one is CC(=O)c1cnc2n1CCN(C(=O)/C=C/CN(C)CC(OC(C)(C)C)=C1CCC1)C2.
What is the InChIKey of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one?
The InChIKey is UJAWIZKTOYCACU-JXMROGBWSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-17(28)19-14-24-21-16-26(12-13-27(19)21)22(29)10-7-11-25(5)15-20(18-8-6-9-18)30-23(2,3)4/h7,10,14H,6,8-9,11-13,15-16H2,1-5H3/b10-7+.
What are the key properties of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one?
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one has a molecular weight of 414.55 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one is sourced from PubChem (CID 177231954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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