7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol

C20H18BrClN2O — CID 5185434

IUPAC7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol
SMILESOc1c(C(c2ccc(Br)cc2)N2CCCC2)cc(Cl)c2cccnc12
InChIInChI=1S/C20H18BrClN2O/c21-14-7-5-13(6-8-14)19(24-10-1-2-11-24)16-12-17(22)15-4-3-9-23-18(15)20(16)25/h3-9,12,19,25H,1-2,10-11H2
InChIKeyYALZROWWBROHGY-UHFFFAOYSA-N
MW417.73 g/mol
LogP5.54
Rot. Bonds3

About 7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol

7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol (PubChem CID 5185434) has the molecular formula C20H18BrClN2O and a molecular weight of 417.73 g/mol. Its IUPAC name is 7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol.

Molecular Properties

Compound Name7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol
PubChem CID5185434
Molecular FormulaC20H18BrClN2O
Molecular Weight417.73 g/mol
Exact Mass416.03
IUPAC Name7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol
SMILESOc1c(C(c2ccc(Br)cc2)N2CCCC2)cc(Cl)c2cccnc12
InChIInChI=1S/C20H18BrClN2O/c21-14-7-5-13(6-8-14)19(24-10-1-2-11-24)16-12-17(22)15-4-3-9-23-18(15)20(16)25/h3-9,12,19,25H,1-2,10-11H2
InChIKeyYALZROWWBROHGY-UHFFFAOYSA-N
XLogP5.54
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol?
The IUPAC name of 7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol (CID 5185434) is 7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol.
What is the SMILES notation for 7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol?
The canonical SMILES for 7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol is Oc1c(C(c2ccc(Br)cc2)N2CCCC2)cc(Cl)c2cccnc12.
What is the InChIKey of 7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol?
The InChIKey is YALZROWWBROHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O/c21-14-7-5-13(6-8-14)19(24-10-1-2-11-24)16-12-17(22)15-4-3-9-23-18(15)20(16)25/h3-9,12,19,25H,1-2,10-11H2.
What are the key properties of 7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol?
7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol has a molecular weight of 417.73 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)-pyrrolidin-1-ylmethyl]-5-chloroquinolin-8-ol is sourced from PubChem (CID 5185434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).