(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

C33H35FN6O3 — CID 177016122

IUPAC(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
SMILESCC1(C)CN(Cc2ccc(-n3cnc(C4CC4)n3)cc2)CC[C@]1(O)c1ccc2ncc([C@@H]3CCC(=O)NC3=O)cc2c1F
InChIInChI=1S/C33H35FN6O3/c1-32(2)18-39(17-20-3-7-23(8-4-20)40-19-36-30(38-40)21-5-6-21)14-13-33(32,43)26-10-11-27-25(29(26)34)15-22(16-35-27)24-9-12-28(41)37-31(24)42/h3-4,7-8,10-11,15-16,19,21,24,43H,5-6,9,12-14,17-18H2,1-2H3,(H,37,41,42)/t24-,33-/m0/s1
InChIKeyAZKAEFRJLGGUCL-RBBQXQBVSA-N
MW582.68 g/mol
LogP4.47
Rot. Bonds6

About (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

(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 (PubChem CID 177016122) has the molecular formula C33H35FN6O3 and a molecular weight of 582.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177016122
Molecular FormulaC33H35FN6O3
Molecular Weight582.68 g/mol
Exact Mass582.28
IUPAC Name(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
SMILESCC1(C)CN(Cc2ccc(-n3cnc(C4CC4)n3)cc2)CC[C@]1(O)c1ccc2ncc([C@@H]3CCC(=O)NC3=O)cc2c1F
InChIInChI=1S/C33H35FN6O3/c1-32(2)18-39(17-20-3-7-23(8-4-20)40-19-36-30(38-40)21-5-6-21)14-13-33(32,43)26-10-11-27-25(29(26)34)15-22(16-35-27)24-9-12-28(41)37-31(24)42/h3-4,7-8,10-11,15-16,19,21,24,43H,5-6,9,12-14,17-18H2,1-2H3,(H,37,41,42)/t24-,33-/m0/s1
InChIKeyAZKAEFRJLGGUCL-RBBQXQBVSA-N
XLogP4.47
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(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
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-[[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-[(4R)-4-hydroxy-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
CID 177016984
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
(Z)-3-(cyclopropylamino)-2-[4-[[(4R)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]phenyl]prop-2-enimidoyl fluoride
CID 177016004
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 177016082
3-[6-(2-ethyl-5-hydroxy-2-azaspiro[5.5]undecan-5-yl)-5-fluoroquinolin-3-yl]piperidine-2,6-dione
CID 177017010

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CN(Cc2ccc(-n3cnc(C4CC4)n3)cc2)CC[C@]1(O)c1ccc2ncc([C@@H]3CCC(=O)NC3=O)cc2c1F.
What is the InChIKey of (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?
The InChIKey is AZKAEFRJLGGUCL-RBBQXQBVSA-N. The full InChI is InChI=1S/C33H35FN6O3/c1-32(2)18-39(17-20-3-7-23(8-4-20)40-19-36-30(38-40)21-5-6-21)14-13-33(32,43)26-10-11-27-25(29(26)34)15-22(16-35-27)24-9-12-28(41)37-31(24)42/h3-4,7-8,10-11,15-16,19,21,24,43H,5-6,9,12-14,17-18H2,1-2H3,(H,37,41,42)/t24-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 582.68 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177016122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).