methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate

C28H25N3O3 — CID 67260654

IUPACmethyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1C(=O)C(c1nc(C)cn1Cc1ccccc1)C(c1ccccc1)N2
InChIInChI=1S/C28H25N3O3/c1-18-16-31(17-19-10-5-3-6-11-19)27(29-18)24-25(20-12-7-4-8-13-20)30-22-15-9-14-21(28(33)34-2)23(22)26(24)32/h3-16,24-25,30H,17H2,1-2H3
InChIKeySIEFNWTVNGKFQC-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.16
Rot. Bonds5

About methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate

methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate (PubChem CID 67260654) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate
PubChem CID67260654
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Namemethyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1C(=O)C(c1nc(C)cn1Cc1ccccc1)C(c1ccccc1)N2
InChIInChI=1S/C28H25N3O3/c1-18-16-31(17-19-10-5-3-6-11-19)27(29-18)24-25(20-12-7-4-8-13-20)30-22-15-9-14-21(28(33)34-2)23(22)26(24)32/h3-16,24-25,30H,17H2,1-2H3
InChIKeySIEFNWTVNGKFQC-UHFFFAOYSA-N
XLogP5.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate?
The IUPAC name of methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate (CID 67260654) is methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate.
What is the SMILES notation for methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate?
The canonical SMILES for methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate is COC(=O)c1cccc2c1C(=O)C(c1nc(C)cn1Cc1ccccc1)C(c1ccccc1)N2.
What is the InChIKey of methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate?
The InChIKey is SIEFNWTVNGKFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-18-16-31(17-19-10-5-3-6-11-19)27(29-18)24-25(20-12-7-4-8-13-20)30-22-15-9-14-21(28(33)34-2)23(22)26(24)32/h3-16,24-25,30H,17H2,1-2H3.
What are the key properties of methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate?
methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzyl-4-methylimidazol-2-yl)-4-oxo-2-phenyl-2,3-dihydro-1H-quinoline-5-carboxylate is sourced from PubChem (CID 67260654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).