7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde

C18H19N3O3 — CID 177231087

IUPAC7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde
SMILESO=Cc1cnc2n1CCN(C(=O)/C=C/COCc1ccccc1)C2
InChIInChI=1S/C18H19N3O3/c22-13-16-11-19-17-12-20(8-9-21(16)17)18(23)7-4-10-24-14-15-5-2-1-3-6-15/h1-7,11,13H,8-10,12,14H2/b7-4+
InChIKeyOGLUAZGIBUGNGU-QPJJXVBHSA-N
MW325.37 g/mol
LogP1.81
Rot. Bonds6

About 7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde

7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde (PubChem CID 177231087) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde.

Molecular Properties

Compound Name7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde
PubChem CID177231087
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde
SMILESO=Cc1cnc2n1CCN(C(=O)/C=C/COCc1ccccc1)C2
InChIInChI=1S/C18H19N3O3/c22-13-16-11-19-17-12-20(8-9-21(16)17)18(23)7-4-10-24-14-15-5-2-1-3-6-15/h1-7,11,13H,8-10,12,14H2/b7-4+
InChIKeyOGLUAZGIBUGNGU-QPJJXVBHSA-N
XLogP1.81
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
4-phenylmethoxybut-2-enal
CID 56616610
4-[(E)-3-phenylmethoxyprop-1-enyl]piperidine-1-carboxylic acid
CID 67778513
(2E,4E)-6-phenylmethoxyhexa-2,4-dienal
CID 101487921
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
2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone
CID 100644833
5-phenylmethoxypent-3-enal
CID 54324259
[(Z)-3-chloroprop-2-enoxy]methylbenzene
CID 131246507
(Z)-4-phenylmethoxybut-2-enal;(Z)-4-phenylmethoxybut-2-en-1-ol
CID 165000791
N-(2-chlorophenyl)-7-[(E)-4-(3-propan-2-yloxyazetidin-1-yl)but-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 177231047
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde?
The IUPAC name of 7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde (CID 177231087) is 7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde.
What is the SMILES notation for 7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde?
The canonical SMILES for 7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde is O=Cc1cnc2n1CCN(C(=O)/C=C/COCc1ccccc1)C2.
What is the InChIKey of 7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde?
The InChIKey is OGLUAZGIBUGNGU-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-13-16-11-19-17-12-20(8-9-21(16)17)18(23)7-4-10-24-14-15-5-2-1-3-6-15/h1-7,11,13H,8-10,12,14H2/b7-4+.
What are the key properties of 7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde?
7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde has a molecular weight of 325.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-4-phenylmethoxybut-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carbaldehyde is sourced from PubChem (CID 177231087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).