(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

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'}

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Related Compounds

(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one
CID 177230371
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene
CID 177231586
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)hex-2-en-1-one
CID 177231617
2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid
CID 177230985
tert-butyl N-[(E)-5-[3-[(2-chlorophenyl)carbamoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-5-oxopent-3-enyl]-N-methylcarbamate
CID 177230341
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylnon-2-en-1-one
CID 177231645
1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)but-2-yn-1-one
CID 177230595
tert-butyl 3-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 71305919
N-(2-chlorophenyl)-7-[(E)-4-(dimethylamino)-4-methylpent-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 177231589
1-[7-(dimethylamino)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethanone
CID 83883354
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-[1-(7-aminoheptyl)pyrrolidin-2-yl]prop-2-en-1-one;1-chloro-2-ethylbenzene
CID 177230279
7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde
CID 177231087

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).