4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one

C18H18N2O2 — CID 76809834

IUPAC4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one
SMILESCC(=O)C=C(O)CCCc1cn2ccc3ccccc3c2n1
InChIInChI=1S/C18H18N2O2/c1-13(21)11-16(22)7-4-6-15-12-20-10-9-14-5-2-3-8-17(14)18(20)19-15/h2-3,5,8-12,22H,4,6-7H2,1H3
InChIKeyWFSQILCOTDFTAX-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.84
Rot. Bonds5

About 4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one

4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one (PubChem CID 76809834) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one
PubChem CID76809834
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one
SMILESCC(=O)C=C(O)CCCc1cn2ccc3ccccc3c2n1
InChIInChI=1S/C18H18N2O2/c1-13(21)11-16(22)7-4-6-15-12-20-10-9-14-5-2-3-8-17(14)18(20)19-15/h2-3,5,8-12,22H,4,6-7H2,1H3
InChIKeyWFSQILCOTDFTAX-UHFFFAOYSA-N
XLogP3.84
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(E)-hex-3-en-3-yl]imidazo[2,1-a]isoquinoline
CID 166898725
2-(10-methylimidazo[2,1-a]isoquinolin-2-yl)acetic acid
CID 115043562
2-[3-(10H-imidazo[2,1-a]isoquinolin-10-id-2-yl)propyl]-10H-imidazo[2,1-a]isoquinolin-10-ide;platinum(2+)
CID 58517648
4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one
CID 140678913
bis[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-bromoimidazo[2,1-a]isoquinoline
CID 161159737
4-(methylamino)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]butanamide
CID 119882755
4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one
CID 140678915
(Z)-4-methyl-5-naphthalen-1-ylpent-3-en-2-one
CID 102021850
4-hydroxy-7-[2-[[1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylphenyl)ethoxy]ethoxy]ethyl]-5-methylphenyl]isoquinolin-5-yl]methoxy]ethoxy]hept-3-en-2-one
CID 140678891
4-(1-pentan-3-ylpyrazol-3-yl)-1-phenylbutan-1-one
CID 64777574
8-methylimidazo[2,1-a]isoquinoline-2-carboxylic acid
CID 115035431
2-propylimidazo[1,2-a]pyrazine-8-carboxylic acid
CID 63259751

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one?
The IUPAC name of 4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one (CID 76809834) is 4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one.
What is the SMILES notation for 4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one?
The canonical SMILES for 4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one is CC(=O)C=C(O)CCCc1cn2ccc3ccccc3c2n1.
What is the InChIKey of 4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one?
The InChIKey is WFSQILCOTDFTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13(21)11-16(22)7-4-6-15-12-20-10-9-14-5-2-3-8-17(14)18(20)19-15/h2-3,5,8-12,22H,4,6-7H2,1H3.
What are the key properties of 4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one?
4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one has a molecular weight of 294.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one is sourced from PubChem (CID 76809834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).