5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal

C16H14N4O3 — CID 156860348

IUPAC5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal
SMILESO=CCCC#Cc1ccn2c(N3CCC(=O)NC3=O)cnc2c1
InChIInChI=1S/C16H14N4O3/c21-9-3-1-2-4-12-5-7-19-13(10-12)17-11-15(19)20-8-6-14(22)18-16(20)23/h5,7,9-11H,1,3,6,8H2,(H,18,22,23)
InChIKeyOTGGQMZVSOLBCE-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.11
Rot. Bonds3

About 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal

5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal (PubChem CID 156860348) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal.

Molecular Properties

Compound Name5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal
PubChem CID156860348
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal
SMILESO=CCCC#Cc1ccn2c(N3CCC(=O)NC3=O)cnc2c1
InChIInChI=1S/C16H14N4O3/c21-9-3-1-2-4-12-5-7-19-13(10-12)17-11-15(19)20-8-6-14(22)18-16(20)23/h5,7,9-11H,1,3,6,8H2,(H,18,22,23)
InChIKeyOTGGQMZVSOLBCE-UHFFFAOYSA-N
XLogP1.11
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[7-(4-oxopiperidin-1-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 170749696
1-[7-(2-aminopropyl)imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 174183211
1-[7-(5-aminopentylamino)imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 156860561
ethane;1-(8-ethylimidazo[1,2-a]pyridin-3-yl)-1,3-diazinane-2,4-dione
CID 156795368
1-(8-methylimidazo[1,2-a]pyridin-3-yl)-1,3-diazinane-2,4-dione;propane
CID 156861037
1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 176612392
1-[8-(3-piperazin-1-ylprop-1-ynyl)imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 156860922
(3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 176516615
1-[7-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 163400257
1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
CID 70200878
CID 170673469
CID 170673469
N-[[4-[6-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]propyl]piperazin-1-yl]indazol-2-yl]cyclohexyl]methyl]-2,3,5-trifluoro-4-hydroxybenzamide
CID 171767820

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal?
The IUPAC name of 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal (CID 156860348) is 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal.
What is the SMILES notation for 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal?
The canonical SMILES for 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal is O=CCCC#Cc1ccn2c(N3CCC(=O)NC3=O)cnc2c1.
What is the InChIKey of 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal?
The InChIKey is OTGGQMZVSOLBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-9-3-1-2-4-12-5-7-19-13(10-12)17-11-15(19)20-8-6-14(22)18-16(20)23/h5,7,9-11H,1,3,6,8H2,(H,18,22,23).
What are the key properties of 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal?
5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal has a molecular weight of 310.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]pent-4-ynal is sourced from PubChem (CID 156860348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).