(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one

C57H60BBrF3N7O8 — CID 160580927

IUPAC(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(C(F)(F)F)cn2)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(Br)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H27BN2O4.C21H18F3N3O2.C15H15BrN2O2/c1-13(14-9-19(25)24-12-14)26-18-11-15(10-17-16(18)7-6-8-23-17)22-27-20(2,3)21(4,5)28-22;1-12(14-9-20(28)27-10-14)29-19-8-13(7-18-16(19)3-2-6-25-18)17-5-4-15(11-26-17)21(22,23)24;1-9(10-5-15(19)18-8-10)20-14-7-11(16)6-13-12(14)3-2-4-17-13/h6-8,10-11,13-14H,9,12H2,1-5H3,(H,24,25);2-8,11-12,14H,9-10H2,1H3,(H,27,28);2-4,6-7,9-10H,5,8H2,1H3,(H,18,19)/t13-,14-;12-,14-;9-,10-/m111/s1
InChIKeyRBTRWUIZTNXREG-JBQOMVKHSA-N
MW1118.86 g/mol
LogP9.56
Rot. Bonds11

About (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 160580927) has the molecular formula C57H60BBrF3N7O8 and a molecular weight of 1118.86 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
PubChem CID160580927
Molecular FormulaC57H60BBrF3N7O8
Molecular Weight1118.86 g/mol
Exact Mass1117.37
IUPAC Name(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(C(F)(F)F)cn2)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(Br)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C21H27BN2O4.C21H18F3N3O2.C15H15BrN2O2/c1-13(14-9-19(25)24-12-14)26-18-11-15(10-17-16(18)7-6-8-23-17)22-27-20(2,3)21(4,5)28-22;1-12(14-9-20(28)27-10-14)29-19-8-13(7-18-16(19)3-2-6-25-18)17-5-4-15(11-26-17)21(22,23)24;1-9(10-5-15(19)18-8-10)20-14-7-11(16)6-13-12(14)3-2-4-17-13/h6-8,10-11,13-14H,9,12H2,1-5H3,(H,24,25);2-8,11-12,14H,9-10H2,1H3,(H,27,28);2-4,6-7,9-10H,5,8H2,1H3,(H,18,19)/t13-,14-;12-,14-;9-,10-/m111/s1
InChIKeyRBTRWUIZTNXREG-JBQOMVKHSA-N
XLogP9.56
TPSA185.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.86
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one with MolForge

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Related Compounds

(4R)-4-[(1R)-1-[7-[5-(1,1-difluoroethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[6-(1,1-difluoroethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[6-(1-fluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[6-(1-fluoroethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 157486031
(4R)-4-[(1R)-1-[7-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(5,6-dimethoxy-3-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[3-methoxy-4-(trifluoromethyl)phenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 161436358
1-[2-[(7-bromoquinolin-5-yl)oxymethyl]-3-pyridinyl]ethenamine;(4R)-4-[[7-(4-hydroxy-3-methoxyphenyl)quinolin-5-yl]oxymethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(6-methoxy-3-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(5R)-5-[[7-(6-methoxy-3-pyridinyl)quinolin-5-yl]oxymethyl]-1,3-oxazolidin-2-one
CID 157125356
(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 157201522
(4R)-4-[(1R)-1-[7-(6-ethoxy-3-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;N-ethyl-N-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]acetamide;(4R)-4-[(1R)-1-[7-(5-fluoro-6-methoxy-3-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(6-propan-2-yloxy-3-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 157678215
(4R)-4-[(1S)-1-hydroxyethyl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one;(4R)-1-[(1R)-1-phenylethyl]-4-[(1R)-1-(7-phenylquinolin-5-yl)oxyethyl]pyrrolidin-2-one;7-phenylquinolin-5-ol;(4R)-4-[(1R)-1-(7-phenylquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 158087963
1-[2-[(7-bromoquinolin-5-yl)oxymethyl]-3-pyridinyl]ethenamine;(4R)-4-[[7-(4-hydroxy-3-methoxyphenyl)quinolin-5-yl]oxymethyl]pyrrolidin-2-one;(5R)-5-[(1R)-1-[7-(6-methoxy-3-pyridinyl)quinolin-5-yl]oxyethyl]-1,3-oxazolidin-2-one;(5R)-5-[[7-(6-methoxy-3-pyridinyl)quinolin-5-yl]oxymethyl]-1,3-oxazolidin-2-one
CID 158174071
(3S)-3-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[7-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinolin-5-yl]oxyethyl]cyclopentan-1-one
CID 160563945
7-bromoquinolin-5-ol;(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1S)-1-hydroxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 160788942
(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;quinolin-6-ylboronic acid;(4R)-4-[(1R)-1-(7-quinolin-6-ylquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 160991855
(4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 161396522

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (CID 160580927) is (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2ccc(C(F)(F)F)cn2)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(Br)cc2ncccc12)[C@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is RBTRWUIZTNXREG-JBQOMVKHSA-N. The full InChI is InChI=1S/C21H27BN2O4.C21H18F3N3O2.C15H15BrN2O2/c1-13(14-9-19(25)24-12-14)26-18-11-15(10-17-16(18)7-6-8-23-17)22-27-20(2,3)21(4,5)28-22;1-12(14-9-20(28)27-10-14)29-19-8-13(7-18-16(19)3-2-6-25-18)17-5-4-15(11-26-17)21(22,23)24;1-9(10-5-15(19)18-8-10)20-14-7-11(16)6-13-12(14)3-2-4-17-13/h6-8,10-11,13-14H,9,12H2,1-5H3,(H,24,25);2-8,11-12,14H,9-10H2,1H3,(H,27,28);2-4,6-7,9-10H,5,8H2,1H3,(H,18,19)/t13-,14-;12-,14-;9-,10-/m111/s1.
What are the key properties of (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 1118.86 g/mol, XLogP of 9.56, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-[5-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 160580927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).