3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate

C16H18ClN3O5 — CID 135667827

IUPAC3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate
SMILESCC(=O)OCCCOc1ccc2c(c1Cl)CN1C(=N2)NC(=O)C1CO
InChIInChI=1S/C16H18ClN3O5/c1-9(22)24-5-2-6-25-13-4-3-11-10(14(13)17)7-20-12(8-21)15(23)19-16(20)18-11/h3-4,12,21H,2,5-8H2,1H3,(H,18,19,23)
InChIKeyHUBUSEOOVBBMND-UHFFFAOYSA-N
MW367.79 g/mol
LogP0.97
Rot. Bonds6

About 3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate

3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate (PubChem CID 135667827) has the molecular formula C16H18ClN3O5 and a molecular weight of 367.79 g/mol. Its IUPAC name is 3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate.

Molecular Properties

Compound Name3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate
PubChem CID135667827
Molecular FormulaC16H18ClN3O5
Molecular Weight367.79 g/mol
Exact Mass367.09
IUPAC Name3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate
SMILESCC(=O)OCCCOc1ccc2c(c1Cl)CN1C(=N2)NC(=O)C1CO
InChIInChI=1S/C16H18ClN3O5/c1-9(22)24-5-2-6-25-13-4-3-11-10(14(13)17)7-20-12(8-21)15(23)19-16(20)18-11/h3-4,12,21H,2,5-8H2,1H3,(H,18,19,23)
InChIKeyHUBUSEOOVBBMND-UHFFFAOYSA-N
XLogP0.97
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[(3-benzyl-6-chloro-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]octyl acetate
CID 135667857
6-chloro-3-ethyl-7-(4-hydroxybutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667715
3-[(3-ethyl-6-methoxy-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]propyl acetate
CID 135668081
3-benzyl-6-chloro-7-(2-hydroxyethoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667782
2-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]ethyl acetate
CID 135667926
2-[6-chloro-7-(5-imidazol-1-ylpentoxy)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-3-yl]acetamide
CID 135668037
7-[(6-methoxy-2-oxo-3-propan-2-yl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]heptyl acetate
CID 135668159
3-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]propyl acetate
CID 135667990
6-chloro-7-(6-imidazol-1-ylhexoxy)-3-methyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667984
7-(3-hydroxypropoxy)-6-methoxy-3-methyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667879
3-benzyl-6-chloro-7-(2-imidazol-1-ylethoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667697
2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate
CID 135667806

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate?
The IUPAC name of 3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate (CID 135667827) is 3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate.
What is the SMILES notation for 3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate?
The canonical SMILES for 3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate is CC(=O)OCCCOc1ccc2c(c1Cl)CN1C(=N2)NC(=O)C1CO.
What is the InChIKey of 3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate?
The InChIKey is HUBUSEOOVBBMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O5/c1-9(22)24-5-2-6-25-13-4-3-11-10(14(13)17)7-20-12(8-21)15(23)19-16(20)18-11/h3-4,12,21H,2,5-8H2,1H3,(H,18,19,23).
What are the key properties of 3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate?
3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate has a molecular weight of 367.79 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]propyl acetate is sourced from PubChem (CID 135667827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).