methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate

C26H28FN3O3 — CID 141344676

IUPACmethyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(NCC3CCC(NC(C)=O)CC3)cc2c1
InChIInChI=1S/C26H28FN3O3/c1-16(31)29-22-10-3-17(4-11-22)15-28-24-14-20-13-19(26(32)33-2)7-12-23(20)30-25(24)18-5-8-21(27)9-6-18/h5-9,12-14,17,22,28H,3-4,10-11,15H2,1-2H3,(H,29,31)
InChIKeyMALASXFELABYBG-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.93
Rot. Bonds6

About methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate

methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate (PubChem CID 141344676) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate
PubChem CID141344676
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Namemethyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(NCC3CCC(NC(C)=O)CC3)cc2c1
InChIInChI=1S/C26H28FN3O3/c1-16(31)29-22-10-3-17(4-11-22)15-28-24-14-20-13-19(26(32)33-2)7-12-23(20)30-25(24)18-5-8-21(27)9-6-18/h5-9,12-14,17,22,28H,3-4,10-11,15H2,1-2H3,(H,29,31)
InChIKeyMALASXFELABYBG-UHFFFAOYSA-N
XLogP4.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344700
methyl 2-(4-fluorophenyl)-3-[(2-methyloxan-4-yl)amino]quinoline-6-carboxylate
CID 141344878
methyl 3-[cyclopentyl(methyl)amino]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344743
methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344541
N-cyclopropyl-2,3-bis(4-fluorophenyl)quinoxaline-6-carboxamide
CID 22588027
methyl 2-(4-fluorophenyl)-3-(propylamino)quinoxaline-6-carboxylate
CID 70664870
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylate
CID 70664630
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832
methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate
CID 70665039
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
CID 43684495
methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 67041720

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate?
The IUPAC name of methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate (CID 141344676) is methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate.
What is the SMILES notation for methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate?
The canonical SMILES for methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(NCC3CCC(NC(C)=O)CC3)cc2c1.
What is the InChIKey of methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate?
The InChIKey is MALASXFELABYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-16(31)29-22-10-3-17(4-11-22)15-28-24-14-20-13-19(26(32)33-2)7-12-23(20)30-25(24)18-5-8-21(27)9-6-18/h5-9,12-14,17,22,28H,3-4,10-11,15H2,1-2H3,(H,29,31).
What are the key properties of methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate?
methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate is sourced from PubChem (CID 141344676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).