3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

C25H32FN3O3 — CID 177016984

IUPAC3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
SMILESCC(C)CN1CC[C@](O)(c2ccc3ncc(C4CCC(=O)NC4=O)cc3c2F)C(C)(C)C1
InChIInChI=1S/C25H32FN3O3/c1-15(2)13-29-10-9-25(32,24(3,4)14-29)19-6-7-20-18(22(19)26)11-16(12-27-20)17-5-8-21(30)28-23(17)31/h6-7,11-12,15,17,32H,5,8-10,13-14H2,1-4H3,(H,28,30,31)/t17?,25-/m0/s1
InChIKeyKBISRWGNOAYKTH-HHPDBAQJSA-N
MW441.55 g/mol
LogP3.47
Rot. Bonds4

About 3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177016984) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
PubChem CID177016984
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
SMILESCC(C)CN1CC[C@](O)(c2ccc3ncc(C4CCC(=O)NC4=O)cc3c2F)C(C)(C)C1
InChIInChI=1S/C25H32FN3O3/c1-15(2)13-29-10-9-25(32,24(3,4)14-29)19-6-7-20-18(22(19)26)11-16(12-27-20)17-5-8-21(30)28-23(17)31/h6-7,11-12,15,17,32H,5,8-10,13-14H2,1-4H3,(H,28,30,31)/t17?,25-/m0/s1
InChIKeyKBISRWGNOAYKTH-HHPDBAQJSA-N
XLogP3.47
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 177016739
3-[6-[(4R)-1-[[4-(6-chloropyridazin-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177016255
3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017432
1-[4-[[(4R)-4-[3-[(3R)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]cyclopropane-1-carbonitrile
CID 177016358
3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-[[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017486
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 177016082
2-[4-[[(4S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]-2-ethylbutanenitrile
CID 177016633
3-[6-[(4R)-1-[[3-(difluoromethyl)-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177015939
3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017010
(3S)-3-[6-[(4R)-1-[[4-(3-cyclopropyl-1,2,4-triazol-1-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177016122
3-[6-[(4S)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017369
3-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[(1S)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017501

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177016984) is 3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is CC(C)CN1CC[C@](O)(c2ccc3ncc(C4CCC(=O)NC4=O)cc3c2F)C(C)(C)C1.
What is the InChIKey of 3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
The InChIKey is KBISRWGNOAYKTH-HHPDBAQJSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-15(2)13-29-10-9-25(32,24(3,4)14-29)19-6-7-20-18(22(19)26)11-16(12-27-20)17-5-8-21(30)28-23(17)31/h6-7,11-12,15,17,32H,5,8-10,13-14H2,1-4H3,(H,28,30,31)/t17?,25-/m0/s1.
What are the key properties of 3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 441.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177016984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).