1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one

C29H30ClFN6O4 — CID 177015980

IUPAC1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one
SMILESCC1(C)CN(Cc2ccc(-c3ncon3)c(Cl)c2)CCC1(O)c1ccc2ncc(N3CCC(=O)NC3O)cc2c1F
InChIInChI=1S/C29H30ClFN6O4/c1-28(2)15-36(14-17-3-4-19(22(30)11-17)26-33-16-41-35-26)10-8-29(28,40)21-5-6-23-20(25(21)31)12-18(13-32-23)37-9-7-24(38)34-27(37)39/h3-6,11-13,16,27,39-40H,7-10,14-15H2,1-2H3,(H,34,38)
InChIKeyIGYWBGAFVWFQBR-UHFFFAOYSA-N
MW581.05 g/mol
LogP3.80
Rot. Bonds5

About 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one

1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one (PubChem CID 177015980) has the molecular formula C29H30ClFN6O4 and a molecular weight of 581.05 g/mol. Its IUPAC name is 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one
PubChem CID177015980
Molecular FormulaC29H30ClFN6O4
Molecular Weight581.05 g/mol
Exact Mass580.20
IUPAC Name1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one
SMILESCC1(C)CN(Cc2ccc(-c3ncon3)c(Cl)c2)CCC1(O)c1ccc2ncc(N3CCC(=O)NC3O)cc2c1F
InChIInChI=1S/C29H30ClFN6O4/c1-28(2)15-36(14-17-3-4-19(22(30)11-17)26-33-16-41-35-26)10-8-29(28,40)21-5-6-23-20(25(21)31)12-18(13-32-23)37-9-7-24(38)34-27(37)39/h3-6,11-13,16,27,39-40H,7-10,14-15H2,1-2H3,(H,34,38)
InChIKeyIGYWBGAFVWFQBR-UHFFFAOYSA-N
XLogP3.80
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.05
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one with MolForge

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Related Compounds

1-[5-fluoro-6-[(4S)-4-hydroxy-3,3-dimethyl-1-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177016097
1-[6-[(4R)-1-[[3-chloro-4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177016262
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
1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(1,2-oxazol-3-yl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177015922
1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[3-(oxetan-3-yl)-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]quinolin-3-yl]-1,3-diazinane-2,4-dione
CID 177016653
5-[[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]methyl]-2-(2-methoxyethoxy)benzonitrile
CID 177017143
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
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-[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
(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
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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one?
The IUPAC name of 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one (CID 177015980) is 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one.
What is the SMILES notation for 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one?
The canonical SMILES for 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one is CC1(C)CN(Cc2ccc(-c3ncon3)c(Cl)c2)CCC1(O)c1ccc2ncc(N3CCC(=O)NC3O)cc2c1F.
What is the InChIKey of 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one?
The InChIKey is IGYWBGAFVWFQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O4/c1-28(2)15-36(14-17-3-4-19(22(30)11-17)26-33-16-41-35-26)10-8-29(28,40)21-5-6-23-20(25(21)31)12-18(13-32-23)37-9-7-24(38)34-27(37)39/h3-6,11-13,16,27,39-40H,7-10,14-15H2,1-2H3,(H,34,38).
What are the key properties of 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one?
1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one has a molecular weight of 581.05 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[3-chloro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]-5-fluoroquinolin-3-yl]-2-hydroxy-1,3-diazinan-4-one is sourced from PubChem (CID 177015980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).