1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane

C28H34F3N3O4 — CID 143833136

IUPAC1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane
SMILESCC(C)C.O=C(O)c1cn(CCO)c2cc(N3CCCCC3)c(NCc3c(F)cc(F)cc3F)cc2c1=O
InChIInChI=1S/C24H24F3N3O4.C4H10/c25-14-8-18(26)16(19(27)9-14)12-28-20-10-15-21(11-22(20)29-4-2-1-3-5-29)30(6-7-31)13-17(23(15)32)24(33)34;1-4(2)3/h8-11,13,28,31H,1-7,12H2,(H,33,34);4H,1-3H3
InChIKeyGCXLFYZRDZMMSI-UHFFFAOYSA-N
MW533.59 g/mol
LogP5.37
Rot. Bonds7

About 1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane

1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane (PubChem CID 143833136) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane
PubChem CID143833136
Molecular FormulaC28H34F3N3O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Name1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane
SMILESCC(C)C.O=C(O)c1cn(CCO)c2cc(N3CCCCC3)c(NCc3c(F)cc(F)cc3F)cc2c1=O
InChIInChI=1S/C24H24F3N3O4.C4H10/c25-14-8-18(26)16(19(27)9-14)12-28-20-10-15-21(11-22(20)29-4-2-1-3-5-29)30(6-7-31)13-17(23(15)32)24(33)34;1-4(2)3/h8-11,13,28,31H,1-7,12H2,(H,33,34);4H,1-3H3
InChIKeyGCXLFYZRDZMMSI-UHFFFAOYSA-N
XLogP5.37
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid
CID 143833039
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
6-chloro-1-ethyl-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 12944899
6-fluoro-1-(methylamino)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 13387914
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 94674833
1,1-dimethoxyethane;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 67896152
butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid
CID 143139587

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane?
The IUPAC name of 1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane (CID 143833136) is 1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane?
The canonical SMILES for 1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane is CC(C)C.O=C(O)c1cn(CCO)c2cc(N3CCCCC3)c(NCc3c(F)cc(F)cc3F)cc2c1=O.
What is the InChIKey of 1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane?
The InChIKey is GCXLFYZRDZMMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O4.C4H10/c25-14-8-18(26)16(19(27)9-14)12-28-20-10-15-21(11-22(20)29-4-2-1-3-5-29)30(6-7-31)13-17(23(15)32)24(33)34;1-4(2)3/h8-11,13,28,31H,1-7,12H2,(H,33,34);4H,1-3H3.
What are the key properties of 1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane?
1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane has a molecular weight of 533.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane is sourced from PubChem (CID 143833136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).