3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate

C25H36N4O5 — CID 135626501

IUPAC3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate
SMILESCCCCCCN(CCCOC(C)=O)C(=O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2
InChIInChI=1S/C25H36N4O5/c1-3-4-5-6-12-28(13-8-15-33-19(2)30)24(32)9-7-14-34-21-10-11-22-20(16-21)17-29-18-23(31)27-25(29)26-22/h10-11,16H,3-9,12-15,17-18H2,1-2H3,(H,26,27,31)
InChIKeyCDCBCIIMAGSSMT-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.14
Rot. Bonds14

About 3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate

3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate (PubChem CID 135626501) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate.

Molecular Properties

Compound Name3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate
PubChem CID135626501
Molecular FormulaC25H36N4O5
Molecular Weight472.59 g/mol
Exact Mass472.27
IUPAC Name3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate
SMILESCCCCCCN(CCCOC(C)=O)C(=O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2
InChIInChI=1S/C25H36N4O5/c1-3-4-5-6-12-28(13-8-15-33-19(2)30)24(32)9-7-14-34-21-10-11-22-20(16-21)17-29-18-23(31)27-25(29)26-22/h10-11,16H,3-9,12-15,17-18H2,1-2H3,(H,26,27,31)
InChIKeyCDCBCIIMAGSSMT-UHFFFAOYSA-N
XLogP3.14
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-N-(2-hydroxyethyl)-7-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]heptanamide
CID 135626770
3-[cyclohexyl-[5-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]pentanoyl]amino]propyl acetate
CID 135626539
N-cyclopentyl-N-methyl-4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
CID 135626472
N-(cyclopentylmethyl)-N-(2-hydroxyethyl)-4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
CID 135626766
1-[cyclohexyl-[6-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]hexanoyl]amino]propyl acetate
CID 135626469
N-(cyclohexylmethyl)-N-(2-hydroxyethyl)-5-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]pentanamide
CID 135626550
1-[1-cyclopentylpropyl-[5-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]pentanoyl]amino]ethyl acetate
CID 135626763
4-[(2,5-dioxo-1,3-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]-N,N-dihexylbutanamide
CID 135626645
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
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
7-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one
CID 135518202

Frequently Asked Questions

What is the IUPAC name of 3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate?
The IUPAC name of 3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate (CID 135626501) is 3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate.
What is the SMILES notation for 3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate?
The canonical SMILES for 3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate is CCCCCCN(CCCOC(C)=O)C(=O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2.
What is the InChIKey of 3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate?
The InChIKey is CDCBCIIMAGSSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-3-4-5-6-12-28(13-8-15-33-19(2)30)24(32)9-7-14-34-21-10-11-22-20(16-21)17-29-18-23(31)27-25(29)26-22/h10-11,16H,3-9,12-15,17-18H2,1-2H3,(H,26,27,31).
What are the key properties of 3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate?
3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate has a molecular weight of 472.59 g/mol, XLogP of 3.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexyl-[4-[(2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl]amino]propyl acetate is sourced from PubChem (CID 135626501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).