(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C23H25N3O4 — CID 177361096

IUPAC(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1cncn1C)C2
InChIInChI=1S/C23H25N3O4/c1-14-18(23(28)30-12-16-11-24-13-26(16)2)10-19-20(25-14)8-15(9-21(19)27)17-6-4-5-7-22(17)29-3/h4-7,11,13,15,25H,8-10,12H2,1-3H3/t15-/m1/s1
InChIKeyXOHKZDQCOWQXLI-OAHLLOKOSA-N
MW407.47 g/mol
LogP3.14
Rot. Bonds5

About (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177361096) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID177361096
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1cncn1C)C2
InChIInChI=1S/C23H25N3O4/c1-14-18(23(28)30-12-16-11-24-13-26(16)2)10-19-20(25-14)8-15(9-21(19)27)17-6-4-5-7-22(17)29-3/h4-7,11,13,15,25H,8-10,12H2,1-3H3/t15-/m1/s1
InChIKeyXOHKZDQCOWQXLI-OAHLLOKOSA-N
XLogP3.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol
CID 177361095
(3-methylimidazol-4-yl)methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360847
(3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360860
ethane;formaldehyde;3-methylphenol;(4-methylphenyl)methyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361081
(4-methyloxan-4-yl) 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489376
[(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361112
cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine
CID 177361187
propyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5162230
ethyl 4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 23745750
(1-methylazetidin-3-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360879
butyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489357
methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325369

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177361096) is (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1cncn1C)C2.
What is the InChIKey of (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is XOHKZDQCOWQXLI-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14-18(23(28)30-12-16-11-24-13-26(16)2)10-19-20(25-14)8-15(9-21(19)27)17-6-4-5-7-22(17)29-3/h4-7,11,13,15,25H,8-10,12H2,1-3H3/t15-/m1/s1.
What are the key properties of (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177361096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).