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

C34H39FN4O3 — CID 177016633

IUPAC2-[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
SMILESCCC(C#N)(CC)c1ccc(CN2CC[C@@](O)(c3ccc4ncc([C@@H]5CCC(=O)NC5=O)cc4c3F)C(C)(C)C2)cc1
InChIInChI=1S/C34H39FN4O3/c1-5-33(6-2,20-36)24-9-7-22(8-10-24)19-39-16-15-34(42,32(3,4)21-39)27-12-13-28-26(30(27)35)17-23(18-37-28)25-11-14-29(40)38-31(25)41/h7-10,12-13,17-18,25,42H,5-6,11,14-16,19,21H2,1-4H3,(H,38,40,41)/t25-,34+/m0/s1
InChIKeySGCBWNMHYMQBID-WNSROMTISA-N
MW570.71 g/mol
LogP5.60
Rot. Bonds7

About 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

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 (PubChem CID 177016633) has the molecular formula C34H39FN4O3 and a molecular weight of 570.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID177016633
Molecular FormulaC34H39FN4O3
Molecular Weight570.71 g/mol
Exact Mass570.30
IUPAC Name2-[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
SMILESCCC(C#N)(CC)c1ccc(CN2CC[C@@](O)(c3ccc4ncc([C@@H]5CCC(=O)NC5=O)cc4c3F)C(C)(C)C2)cc1
InChIInChI=1S/C34H39FN4O3/c1-5-33(6-2,20-36)24-9-7-22(8-10-24)19-39-16-15-34(42,32(3,4)21-39)27-12-13-28-26(30(27)35)17-23(18-37-28)25-11-14-29(40)38-31(25)41/h7-10,12-13,17-18,25,42H,5-6,11,14-16,19,21H2,1-4H3,(H,38,40,41)/t25-,34+/m0/s1
InChIKeySGCBWNMHYMQBID-WNSROMTISA-N
XLogP5.60
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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
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
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
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
3-[6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,5-naphthyridin-3-yl]piperidine-2,6-dione
CID 177017616
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C#N)(CC)c1ccc(CN2CC[C@@](O)(c3ccc4ncc([C@@H]5CCC(=O)NC5=O)cc4c3F)C(C)(C)C2)cc1.
What is the InChIKey of 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?
The InChIKey is SGCBWNMHYMQBID-WNSROMTISA-N. The full InChI is InChI=1S/C34H39FN4O3/c1-5-33(6-2,20-36)24-9-7-22(8-10-24)19-39-16-15-34(42,32(3,4)21-39)27-12-13-28-26(30(27)35)17-23(18-37-28)25-11-14-29(40)38-31(25)41/h7-10,12-13,17-18,25,42H,5-6,11,14-16,19,21H2,1-4H3,(H,38,40,41)/t25-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 570.71 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177016633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).