2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide

C29H25FN4O3 — CID 46631518

IUPAC2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC(c3ccc(F)cc3)c3nccn3C)c3ccccc3n2)cc1OC
InChIInChI=1S/C29H25FN4O3/c1-34-15-14-31-28(34)27(18-8-11-20(30)12-9-18)33-29(35)22-17-24(32-23-7-5-4-6-21(22)23)19-10-13-25(36-2)26(16-19)37-3/h4-17,27H,1-3H3,(H,33,35)
InChIKeyZAWKTALGUXLIFR-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.31
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide

2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide (PubChem CID 46631518) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide
PubChem CID46631518
Molecular FormulaC29H25FN4O3
Molecular Weight496.54 g/mol
Exact Mass496.19
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC(c3ccc(F)cc3)c3nccn3C)c3ccccc3n2)cc1OC
InChIInChI=1S/C29H25FN4O3/c1-34-15-14-31-28(34)27(18-8-11-20(30)12-9-18)33-29(35)22-17-24(32-23-7-5-4-6-21(22)23)19-10-13-25(36-2)26(16-19)37-3/h4-17,27H,1-3H3,(H,33,35)
InChIKeyZAWKTALGUXLIFR-UHFFFAOYSA-N
XLogP5.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 55454114
2-cyclopropyl-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide
CID 55457097
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 46516165
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223
7-fluoro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylquinoline-4-carboxamide
CID 55607345
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylquinoline-4-carboxamide
CID 17452746
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 25350304
3,4-dimethoxy-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46528524
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-phenylquinoline-4-carboxamide
CID 2220812
2,4-difluoro-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17406821
3,5-dichloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 42921444
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxybenzamide
CID 46631561

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide (CID 46631518) is 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)NC(c3ccc(F)cc3)c3nccn3C)c3ccccc3n2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide?
The InChIKey is ZAWKTALGUXLIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-34-15-14-31-28(34)27(18-8-11-20(30)12-9-18)33-29(35)22-17-24(32-23-7-5-4-6-21(22)23)19-10-13-25(36-2)26(16-19)37-3/h4-17,27H,1-3H3,(H,33,35).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide?
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 46631518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).