ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate

C21H23FN4O2 — CID 133448317

IUPACethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cc(F)cc2c1N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C21H23FN4O2/c1-3-28-21(27)17-11-25-18-13(2)9-15(22)10-16(18)19(17)26-8-4-5-14(12-26)20-23-6-7-24-20/h6-7,9-11,14H,3-5,8,12H2,1-2H3,(H,23,24)
InChIKeyRRFWLXHWNQGXHL-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.97
Rot. Bonds4

About ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate

ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate (PubChem CID 133448317) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate
PubChem CID133448317
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Nameethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cc(F)cc2c1N1CCCC(c2ncc[nH]2)C1
InChIInChI=1S/C21H23FN4O2/c1-3-28-21(27)17-11-25-18-13(2)9-15(22)10-16(18)19(17)26-8-4-5-14(12-26)20-23-6-7-24-20/h6-7,9-11,14H,3-5,8,12H2,1-2H3,(H,23,24)
InChIKeyRRFWLXHWNQGXHL-UHFFFAOYSA-N
XLogP3.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
ethyl 5-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710527
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
2-[(2-Phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate
CID 1643484
Ethyl 4-(benzylamino)-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxylate
CID 1842066
ethyl 5-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710528
ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710529
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710530
Ethyl 4-[[2-(4-pyridyl)quinazolin-4-yl]amino]benzoate
CID 127027208
3-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]benzoic acid
CID 127029889
Ethyl 6-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134131941

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate (CID 133448317) is ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)cc(F)cc2c1N1CCCC(c2ncc[nH]2)C1.
What is the InChIKey of ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate?
The InChIKey is RRFWLXHWNQGXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-3-28-21(27)17-11-25-18-13(2)9-15(22)10-16(18)19(17)26-8-4-5-14(12-26)20-23-6-7-24-20/h6-7,9-11,14H,3-5,8,12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate?
ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinoline-3-carboxylate is sourced from PubChem (CID 133448317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).