3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one

C22H29N5O3 — CID 135667732

IUPAC3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
SMILESO=C1NC2=Nc3ccc(OCCCCCCCCn4ccnc4)cc3CN2C1CO
InChIInChI=1S/C22H29N5O3/c28-15-20-21(29)25-22-24-19-8-7-18(13-17(19)14-27(20)22)30-12-6-4-2-1-3-5-10-26-11-9-23-16-26/h7-9,11,13,16,20,28H,1-6,10,12,14-15H2,(H,24,25,29)
InChIKeyWTZQDZFFYPYGJV-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.60
Rot. Bonds11

About 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one

3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one (PubChem CID 135667732) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
PubChem CID135667732
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
SMILESO=C1NC2=Nc3ccc(OCCCCCCCCn4ccnc4)cc3CN2C1CO
InChIInChI=1S/C22H29N5O3/c28-15-20-21(29)25-22-24-19-8-7-18(13-17(19)14-27(20)22)30-12-6-4-2-1-3-5-10-26-11-9-23-16-26/h7-9,11,13,16,20,28H,1-6,10,12,14-15H2,(H,24,25,29)
InChIKeyWTZQDZFFYPYGJV-UHFFFAOYSA-N
XLogP2.60
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one with MolForge

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Related Compounds

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
6-chloro-7-(6-imidazol-1-ylhexoxy)-3-methyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667984
7-(5-imidazol-1-ylpentoxy)-6-methoxy-3-methyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667667
3-benzyl-6-chloro-7-(4-imidazol-1-ylbutoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667787
3-benzyl-7-(7-imidazol-1-ylheptoxy)-6-methoxy-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135668148
2-[7-(3-imidazol-1-ylpropoxy)-6-methoxy-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-3-yl]acetamide
CID 135667935
3-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]propyl acetate
CID 135667990
2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate
CID 135667806
3-benzyl-6-chloro-7-(2-imidazol-1-ylethoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667697
1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826
3-hydroxy-7-(5-imidazol-1-ylpentoxy)-6-methoxy-1-methyl-3,5-dihydroimidazo[2,1-b]quinazolin-2-one
CID 70454954

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
The IUPAC name of 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one (CID 135667732) is 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
The canonical SMILES for 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one is O=C1NC2=Nc3ccc(OCCCCCCCCn4ccnc4)cc3CN2C1CO.
What is the InChIKey of 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
The InChIKey is WTZQDZFFYPYGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c28-15-20-21(29)25-22-24-19-8-7-18(13-17(19)14-27(20)22)30-12-6-4-2-1-3-5-10-26-11-9-23-16-26/h7-9,11,13,16,20,28H,1-6,10,12,14-15H2,(H,24,25,29).
What are the key properties of 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one?
3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one has a molecular weight of 411.51 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one is sourced from PubChem (CID 135667732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).