4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one

C44H46N10O8 — CID 164997852

IUPAC4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H](N)COCCCC(=O)c2ncco2)[nH]1.COc1nc2ccccc2cc1-c1cnc([C@H](N)COCCCC(=O)c2ncco2)[nH]1
InChIInChI=1S/2C22H23N5O4/c2*1-29-21-15(11-14-5-2-3-6-17(14)27-21)18-12-25-20(26-18)16(23)13-30-9-4-7-19(28)22-24-8-10-31-22/h2*2-3,5-6,8,10-12,16H,4,7,9,13,23H2,1H3,(H,25,26)/t2*16-/m10/s1
InChIKeyHUPMBSFSKDXWAE-RRHAQCGESA-N
MW842.91 g/mol
LogP6.60
Rot. Bonds20

About 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one

4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one (PubChem CID 164997852) has the molecular formula C44H46N10O8 and a molecular weight of 842.91 g/mol. Its IUPAC name is 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one
PubChem CID164997852
Molecular FormulaC44H46N10O8
Molecular Weight842.91 g/mol
Exact Mass842.35
IUPAC Name4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one
SMILESCOc1nc2ccccc2cc1-c1cnc([C@@H](N)COCCCC(=O)c2ncco2)[nH]1.COc1nc2ccccc2cc1-c1cnc([C@H](N)COCCCC(=O)c2ncco2)[nH]1
InChIInChI=1S/2C22H23N5O4/c2*1-29-21-15(11-14-5-2-3-6-17(14)27-21)18-12-25-20(26-18)16(23)13-30-9-4-7-19(28)22-24-8-10-31-22/h2*2-3,5-6,8,10-12,16H,4,7,9,13,23H2,1H3,(H,25,26)/t2*16-/m10/s1
InChIKeyHUPMBSFSKDXWAE-RRHAQCGESA-N
XLogP6.60
TPSA258.30 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.91
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one with MolForge

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Related Compounds

7-amino-7-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,3-oxazol-2-yl)heptan-1-one
CID 146317156
2-(dimethylamino)-N-[(1R)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,2-oxazol-3-yl)-4-oxobutoxy]ethyl]acetamide;2-(dimethylamino)-N-[(1R)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]acetamide;N-[(1R)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;N-[(1R)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-[4-(1,3-oxazol-2-yl)-4-oxobutoxy]ethyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 165049208
N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-2-(4-oxohexoxy)ethyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 154649113
(7S)-7-amino-7-[5-(7-methoxyquinolin-6-yl)-1H-imidazol-2-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
CID 146317146
(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide
CID 90149160
7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-[(2-pyrazin-2-ylacetyl)amino]heptanamide
CID 144617487
hexane;6-[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]hexan-3-one;N-methylformamide
CID 154649154
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]formamide
CID 166912612
7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-(3-morpholin-4-ylpropanoylamino)heptanamide
CID 118453343
7-methoxy-1-methyl-6-[2-[1-(methylamino)-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-1H-imidazol-5-yl]quinolin-2-one
CID 146317243
(7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide
CID 90149274
2-(1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]acetamide
CID 164625922

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one?
The IUPAC name of 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one (CID 164997852) is 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one.
What is the SMILES notation for 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one?
The canonical SMILES for 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one is COc1nc2ccccc2cc1-c1cnc([C@@H](N)COCCCC(=O)c2ncco2)[nH]1.COc1nc2ccccc2cc1-c1cnc([C@H](N)COCCCC(=O)c2ncco2)[nH]1.
What is the InChIKey of 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one?
The InChIKey is HUPMBSFSKDXWAE-RRHAQCGESA-N. The full InChI is InChI=1S/2C22H23N5O4/c2*1-29-21-15(11-14-5-2-3-6-17(14)27-21)18-12-25-20(26-18)16(23)13-30-9-4-7-19(28)22-24-8-10-31-22/h2*2-3,5-6,8,10-12,16H,4,7,9,13,23H2,1H3,(H,25,26)/t2*16-/m10/s1.
What are the key properties of 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one?
4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one has a molecular weight of 842.91 g/mol, XLogP of 6.60, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one;4-[(2R)-2-amino-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]ethoxy]-1-(1,3-oxazol-2-yl)butan-1-one is sourced from PubChem (CID 164997852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).