methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate

C27H38N4O5 — CID 70434657

IUPACmethyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate
SMILESCCCCN1C(=O)CN2Cc3cc(OCCCC(=O)N(CC(=O)OC)C4CCCCC4)ccc3N=C21
InChIInChI=1S/C27H38N4O5/c1-3-4-14-30-25(33)18-29-17-20-16-22(12-13-23(20)28-27(29)30)36-15-8-11-24(32)31(19-26(34)35-2)21-9-6-5-7-10-21/h12-13,16,21H,3-11,14-15,17-19H2,1-2H3
InChIKeyAFMALYFVWRKRPY-UHFFFAOYSA-N
MW498.62 g/mol
LogP3.63
Rot. Bonds11

About methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate

methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate (PubChem CID 70434657) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate
PubChem CID70434657
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC Namemethyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate
SMILESCCCCN1C(=O)CN2Cc3cc(OCCCC(=O)N(CC(=O)OC)C4CCCCC4)ccc3N=C21
InChIInChI=1S/C27H38N4O5/c1-3-4-14-30-25(33)18-29-17-20-16-22(12-13-23(20)28-27(29)30)36-15-8-11-24(32)31(19-26(34)35-2)21-9-6-5-7-10-21/h12-13,16,21H,3-11,14-15,17-19H2,1-2H3
InChIKeyAFMALYFVWRKRPY-UHFFFAOYSA-N
XLogP3.63
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate?
The IUPAC name of methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate (CID 70434657) is methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate.
What is the SMILES notation for methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate?
The canonical SMILES for methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate is CCCCN1C(=O)CN2Cc3cc(OCCCC(=O)N(CC(=O)OC)C4CCCCC4)ccc3N=C21.
What is the InChIKey of methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate?
The InChIKey is AFMALYFVWRKRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5/c1-3-4-14-30-25(33)18-29-17-20-16-22(12-13-23(20)28-27(29)30)36-15-8-11-24(32)31(19-26(34)35-2)21-9-6-5-7-10-21/h12-13,16,21H,3-11,14-15,17-19H2,1-2H3.
What are the key properties of methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate?
methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate has a molecular weight of 498.62 g/mol, XLogP of 3.63, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate is sourced from PubChem (CID 70434657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).