N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide

C29H30N4O4 — CID 135626259

IUPACN,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide
SMILESO=C1NC2=Nc3ccc(OCCCC(=O)N(Cc4ccccc4)Cc4ccccc4)cc3CN2C1CO
InChIInChI=1S/C29H30N4O4/c34-20-26-28(36)31-29-30-25-14-13-24(16-23(25)19-33(26)29)37-15-7-12-27(35)32(17-21-8-3-1-4-9-21)18-22-10-5-2-6-11-22/h1-6,8-11,13-14,16,26,34H,7,12,15,17-20H2,(H,30,31,36)
InChIKeyKEKQCBWMCKEUIA-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.37
Rot. Bonds10

About N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide

N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide (PubChem CID 135626259) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide
PubChem CID135626259
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide
SMILESO=C1NC2=Nc3ccc(OCCCC(=O)N(Cc4ccccc4)Cc4ccccc4)cc3CN2C1CO
InChIInChI=1S/C29H30N4O4/c34-20-26-28(36)31-29-30-25-14-13-24(16-23(25)19-33(26)29)37-15-7-12-27(35)32(17-21-8-3-1-4-9-21)18-22-10-5-2-6-11-22/h1-6,8-11,13-14,16,26,34H,7,12,15,17-20H2,(H,30,31,36)
InChIKeyKEKQCBWMCKEUIA-UHFFFAOYSA-N
XLogP3.37
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]-N-methyl-N-phenylbutanamide
CID 135626363
2-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]ethyl acetate
CID 135667926
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-(hydroxymethyl)-7-(8-imidazol-1-yloctoxy)-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667732
7-(2-hydroxyethoxy)-3-methyl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667681
N-(cyclopentylmethyl)-N-(2-hydroxyethyl)-4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
CID 135626766
7-(5-hydroxypentoxy)-3-propan-2-yl-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135667659
N-(cyclohexylmethyl)-N-(2-hydroxyethyl)-5-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]pentanamide
CID 135626550
N-hexyl-N-(2-hydroxyethyl)-7-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]heptanamide
CID 135626770
N,N-dibenzyl-11-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]undecanamide
CID 166437382
N-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-5-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-8-yl)oxy]pentanamide
CID 135626518

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide?
The IUPAC name of N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide (CID 135626259) is N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide.
What is the SMILES notation for N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide?
The canonical SMILES for N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide is O=C1NC2=Nc3ccc(OCCCC(=O)N(Cc4ccccc4)Cc4ccccc4)cc3CN2C1CO.
What is the InChIKey of N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide?
The InChIKey is KEKQCBWMCKEUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c34-20-26-28(36)31-29-30-25-14-13-24(16-23(25)19-33(26)29)37-15-7-12-27(35)32(17-21-8-3-1-4-9-21)18-22-10-5-2-6-11-22/h1-6,8-11,13-14,16,26,34H,7,12,15,17-20H2,(H,30,31,36).
What are the key properties of N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide?
N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide has a molecular weight of 498.58 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[[3-(hydroxymethyl)-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl]oxy]butanamide is sourced from PubChem (CID 135626259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).