[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate

C22H21N3O3 — CID 23773594

IUPAC[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate
SMILESO=C(OCCC(=O)N1CCCc2ccccc21)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C22H21N3O3/c26-20(25-14-3-5-16-4-1-2-6-19(16)25)11-15-28-22(27)18-9-7-17(8-10-18)21-23-12-13-24-21/h1-2,4,6-10,12-13H,3,5,11,14-15H2,(H,23,24)
InChIKeyAGPQEAUQPCKPHS-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.60
Rot. Bonds5

About [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate

[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 23773594) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate
PubChem CID23773594
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate
SMILESO=C(OCCC(=O)N1CCCc2ccccc21)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C22H21N3O3/c26-20(25-14-3-5-16-4-1-2-6-19(16)25)11-15-28-22(27)18-9-7-17(8-10-18)21-23-12-13-24-21/h1-2,4,6-10,12-13H,3,5,11,14-15H2,(H,23,24)
InChIKeyAGPQEAUQPCKPHS-UHFFFAOYSA-N
XLogP3.60
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate with MolForge

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Related Compounds

Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
4-Fluoro-N-{[6-(1H-imidazol-2-yl)-2-oxo-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-4-yl]methyl}benzamide
CID 44550376
4-(2-Phenyl-5-pyridin-4-yl-1H-imidazol-4-yl)-benzoic acid methyl ester
CID 10665884
ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate
CID 44528980
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate;2,2,2-trifluoroacetic acid
CID 118720987
methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate
CID 122186651
Ethyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoate
CID 10134800
methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
CID 71579538
4-((S)-2-amino-3-oxo-3-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propyl)benzoic acid
CID 10367271
US10865384, Example 2m
CID 118303558
methyl 4-((6-(1H-imidazol-1-yl)pyridin-3-yl)carbamoyl)benzoate
CID 32209109
4-[[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]morpholin-4-yl]methyl]benzoic acid
CID 56775986

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate?
The IUPAC name of [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate (CID 23773594) is [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate is O=C(OCCC(=O)N1CCCc2ccccc21)c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate?
The InChIKey is AGPQEAUQPCKPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-20(25-14-3-5-16-4-1-2-6-19(16)25)11-15-28-22(27)18-9-7-17(8-10-18)21-23-12-13-24-21/h1-2,4,6-10,12-13H,3,5,11,14-15H2,(H,23,24).
What are the key properties of [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate?
[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 375.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23773594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).