2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid

C14H18N4O4 — CID 177230985

IUPAC2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid
SMILESCN(C/C=C/C(=O)N1CCn2c(C=O)cnc2C1)CC(=O)O
InChIInChI=1S/C14H18N4O4/c1-16(9-14(21)22)4-2-3-13(20)17-5-6-18-11(10-19)7-15-12(18)8-17/h2-3,7,10H,4-6,8-9H2,1H3,(H,21,22)/b3-2+
InChIKeyKTVXIMLKNGFSGJ-NSCUHMNNSA-N
MW306.32 g/mol
LogP-0.39
Rot. Bonds6

About 2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid

2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid (PubChem CID 177230985) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid
PubChem CID177230985
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid
SMILESCN(C/C=C/C(=O)N1CCn2c(C=O)cnc2C1)CC(=O)O
InChIInChI=1S/C14H18N4O4/c1-16(9-14(21)22)4-2-3-13(20)17-5-6-18-11(10-19)7-15-12(18)8-17/h2-3,7,10H,4-6,8-9H2,1H3,(H,21,22)/b3-2+
InChIKeyKTVXIMLKNGFSGJ-NSCUHMNNSA-N
XLogP-0.39
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde
CID 177231087
(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)-4-[[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]ethyl]-methylamino]but-2-en-1-one
CID 177231954
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)hex-2-en-1-one
CID 177231617
ethane;1-ethyl-2-propylbenzene;7-[(E)-3-piperidin-3-ylprop-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde
CID 177230445
4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 90739083
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylnon-2-en-1-one
CID 177231645
(E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one
CID 166419454
5-[(E)-pent-2-enoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carbaldehyde
CID 177231217
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
6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carbaldehyde
CID 26967189

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid?
The IUPAC name of 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) is 2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid is CN(C/C=C/C(=O)N1CCn2c(C=O)cnc2C1)CC(=O)O.
What is the InChIKey of 2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid?
The InChIKey is KTVXIMLKNGFSGJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-16(9-14(21)22)4-2-3-13(20)17-5-6-18-11(10-19)7-15-12(18)8-17/h2-3,7,10H,4-6,8-9H2,1H3,(H,21,22)/b3-2+.
What are the key properties of 2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid?
2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid has a molecular weight of 306.32 g/mol, XLogP of -0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-(3-formyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-oxobut-2-enyl]-methylamino]acetic acid is sourced from PubChem (CID 177230985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).