3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

C25H27FN4O3 — CID 177016528

IUPAC3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
SMILESCC1(O)CN(Cc2ccc[nH]2)CCC1c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F
InChIInChI=1S/C25H27FN4O3/c1-25(33)14-30(13-16-3-2-9-27-16)10-8-20(25)18-4-6-21-19(23(18)26)11-15(12-28-21)17-5-7-22(31)29-24(17)32/h2-4,6,9,11-12,17,20,27,33H,5,7-8,10,13-14H2,1H3,(H,29,31,32)
InChIKeyXJDMZWGDTGRKMW-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.96
Rot. Bonds4

About 3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177016528) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
PubChem CID177016528
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
SMILESCC1(O)CN(Cc2ccc[nH]2)CCC1c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F
InChIInChI=1S/C25H27FN4O3/c1-25(33)14-30(13-16-3-2-9-27-16)10-8-20(25)18-4-6-21-19(23(18)26)11-15(12-28-21)17-5-7-22(31)29-24(17)32/h2-4,6,9,11-12,17,20,27,33H,5,7-8,10,13-14H2,1H3,(H,29,31,32)
InChIKeyXJDMZWGDTGRKMW-UHFFFAOYSA-N
XLogP2.96
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-[5-fluoro-6-[3-hydroxy-3-methyl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016367
3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177017004
3-[6-[3,3-dimethyl-1-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177016078
3-[6-[1-[[4-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177016975
3-[6-[3,3-dimethyl-1-[[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]methyl]piperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177016796
3-[6-[1-[[4-(1-cyclopropylpyrazol-3-yl)-3-fluorophenyl]methyl]-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017391
3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017010
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
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-[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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177016528) is 3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is CC1(O)CN(Cc2ccc[nH]2)CCC1c1ccc2ncc(C3CCC(=O)NC3=O)cc2c1F.
What is the InChIKey of 3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
The InChIKey is XJDMZWGDTGRKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-25(33)14-30(13-16-3-2-9-27-16)10-8-20(25)18-4-6-21-19(23(18)26)11-15(12-28-21)17-5-7-22(31)29-24(17)32/h2-4,6,9,11-12,17,20,27,33H,5,7-8,10,13-14H2,1H3,(H,29,31,32).
What are the key properties of 3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?
3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 450.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[3-hydroxy-3-methyl-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177016528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).