(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

C48H44BBrN6O6 — CID 160991855

IUPAC(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
SMILESC[C@@H](Oc1cc(-c2ccc3ncccc3c2)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(Br)cc2ncccc12)[C@H]1CNC(=O)C1.OB(O)c1ccc2ncccc2c1
InChIInChI=1S/C24H21N3O2.C15H15BrN2O2.C9H8BNO2/c1-15(19-13-24(28)27-14-19)29-23-12-18(11-22-20(23)5-3-9-26-22)16-6-7-21-17(10-16)4-2-8-25-21;1-9(10-5-15(19)18-8-10)20-14-7-11(16)6-13-12(14)3-2-4-17-13;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h2-12,15,19H,13-14H2,1H3,(H,27,28);2-4,6-7,9-10H,5,8H2,1H3,(H,18,19);1-6,12-13H/t15-,19-;9-,10-;/m11./s1
InChIKeyTUSRBSRNYJCIIJ-HNFDDLKNSA-N
MW891.63 g/mol
LogP7.17
Rot. Bonds8

About (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

(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 (PubChem CID 160991855) has the molecular formula C48H44BBrN6O6 and a molecular weight of 891.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160991855
Molecular FormulaC48H44BBrN6O6
Molecular Weight891.63 g/mol
Exact Mass890.26
IUPAC Name(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
SMILESC[C@@H](Oc1cc(-c2ccc3ncccc3c2)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(Br)cc2ncccc12)[C@H]1CNC(=O)C1.OB(O)c1ccc2ncccc2c1
InChIInChI=1S/C24H21N3O2.C15H15BrN2O2.C9H8BNO2/c1-15(19-13-24(28)27-14-19)29-23-12-18(11-22-20(23)5-3-9-26-22)16-6-7-21-17(10-16)4-2-8-25-21;1-9(10-5-15(19)18-8-10)20-14-7-11(16)6-13-12(14)3-2-4-17-13;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h2-12,15,19H,13-14H2,1H3,(H,27,28);2-4,6-7,9-10H,5,8H2,1H3,(H,18,19);1-6,12-13H/t15-,19-;9-,10-;/m11./s1
InChIKeyTUSRBSRNYJCIIJ-HNFDDLKNSA-N
XLogP7.17
TPSA168.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.63
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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;quinolin-6-ylboronic acid;(4R)-4-[(1R)-1-(7-quinolin-6-ylquinolin-5-yl)oxyethyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(R)-4-((R)-1-(6,7'-biquinolin-5'-yloxy)ethyl)pyrrolidin-2-one
CID 71238173
(4R)-4-[(1R)-1-[7-(2-methylquinolin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241907
(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-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
(4R)-4-[2-(7-quinolin-6-ylquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 71240051
4-[1-(7-Quinolin-6-ylquinolin-5-yl)oxyethyl]pyrrolidin-2-one
CID 77994035
4-[1-[7-(2-Methylquinolin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 78045104
4-[[7-(2-Methylquinolin-6-yl)quinolin-5-yl]oxymethyl]pyrrolidin-2-one
CID 144516298
4-[(7-Quinolin-6-ylquinolin-5-yl)oxymethyl]pyrrolidin-2-one
CID 144516393
(4R)-4-[[7-(2-methylquinolin-6-yl)quinolin-5-yl]oxymethyl]pyrrolidin-2-one
CID 144516398
(4R)-4-[(7-quinolin-6-ylquinolin-5-yl)oxymethyl]pyrrolidin-2-one
CID 144922961
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](Oc1cc(-c2ccc3ncccc3c2)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(Br)cc2ncccc12)[C@H]1CNC(=O)C1.OB(O)c1ccc2ncccc2c1.
What is the InChIKey of (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?
The InChIKey is TUSRBSRNYJCIIJ-HNFDDLKNSA-N. The full InChI is InChI=1S/C24H21N3O2.C15H15BrN2O2.C9H8BNO2/c1-15(19-13-24(28)27-14-19)29-23-12-18(11-22-20(23)5-3-9-26-22)16-6-7-21-17(10-16)4-2-8-25-21;1-9(10-5-15(19)18-8-10)20-14-7-11(16)6-13-12(14)3-2-4-17-13;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h2-12,15,19H,13-14H2,1H3,(H,27,28);2-4,6-7,9-10H,5,8H2,1H3,(H,18,19);1-6,12-13H/t15-,19-;9-,10-;/m11./s1.
What are the key properties of (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?
(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 has a molecular weight of 891.63 g/mol, XLogP of 7.17, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160991855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).