(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one

C30H30BrIN4O4 — CID 157201522

IUPAC(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(Br)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(I)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C15H15BrN2O2.C15H15IN2O2/c2*1-9(10-5-15(19)18-8-10)20-14-7-11(16)6-13-12(14)3-2-4-17-13/h2*2-4,6-7,9-10H,5,8H2,1H3,(H,18,19)/t2*9-,10-/m11/s1
InChIKeyAQVSLCNSCTYICI-PNDYWEEQSA-N
MW717.40 g/mol
LogP5.64
Rot. Bonds6

About (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one (PubChem CID 157201522) has the molecular formula C30H30BrIN4O4 and a molecular weight of 717.40 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-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-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one
PubChem CID157201522
Molecular FormulaC30H30BrIN4O4
Molecular Weight717.40 g/mol
Exact Mass716.05
IUPAC Name(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(Br)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(I)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C15H15BrN2O2.C15H15IN2O2/c2*1-9(10-5-15(19)18-8-10)20-14-7-11(16)6-13-12(14)3-2-4-17-13/h2*2-4,6-7,9-10H,5,8H2,1H3,(H,18,19)/t2*9-,10-/m11/s1
InChIKeyAQVSLCNSCTYICI-PNDYWEEQSA-N
XLogP5.64
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.40
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one with MolForge

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Related Compounds

(4R)-4-[(1R)-1-(7-quinolin-2-ylquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 71241906
(R)-4-((R)-1-(7-(pyridin-2-yl)quinolin-5-yloxy)ethyl)pyrrolidin-2-one
CID 71238245
(R)-4-((R)-1-(7-bromoquinolin-5-yloxy)ethyl)pyrrolidin-2-one
CID 71238288
(R)-4-((R)-1-(7-iodoquinolin-5-yloxy)ethyl)pyrrolidin-2-one
CID 71238317
(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
4-[(1R)-1-(7-pyridin-2-ylquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 71238246
4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 71238290
4-[(1R)-1-(7-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 71238318
(R)-4-{(R)-1-[7-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-quinolin-5-yloxy]-ethyl}-pyrrolidin-2-one
CID 71238419
4-[(1R)-1-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71238422
(4R)-4-[2-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 71239584
(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 71242004

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-iodoquinolin-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-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one (CID 157201522) is (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-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-iodoquinolin-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-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(Br)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(I)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-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one?
The InChIKey is AQVSLCNSCTYICI-PNDYWEEQSA-N. The full InChI is InChI=1S/C15H15BrN2O2.C15H15IN2O2/c2*1-9(10-5-15(19)18-8-10)20-14-7-11(16)6-13-12(14)3-2-4-17-13/h2*2-4,6-7,9-10H,5,8H2,1H3,(H,18,19)/t2*9-,10-/m11/s1.
What are the key properties of (4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-(7-bromoquinolin-5-yl)oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-(7-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one has a molecular weight of 717.40 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-iodoquinolin-5-yl)oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 157201522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).