5-bromo-1-pyrrolidin-3-yloxyisoquinoline

C13H13BrN2O — CID 106541999

IUPAC5-bromo-1-pyrrolidin-3-yloxyisoquinoline
SMILESBrc1cccc2c(OC3CCNC3)nccc12
InChIInChI=1S/C13H13BrN2O/c14-12-3-1-2-11-10(12)5-7-16-13(11)17-9-4-6-15-8-9/h1-3,5,7,9,15H,4,6,8H2
InChIKeyYPKQYWPCXUSQGL-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.74
Rot. Bonds2

About 5-bromo-1-pyrrolidin-3-yloxyisoquinoline

5-bromo-1-pyrrolidin-3-yloxyisoquinoline (PubChem CID 106541999) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 5-bromo-1-pyrrolidin-3-yloxyisoquinoline.

Molecular Properties

Compound Name5-bromo-1-pyrrolidin-3-yloxyisoquinoline
PubChem CID106541999
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name5-bromo-1-pyrrolidin-3-yloxyisoquinoline
SMILESBrc1cccc2c(OC3CCNC3)nccc12
InChIInChI=1S/C13H13BrN2O/c14-12-3-1-2-11-10(12)5-7-16-13(11)17-9-4-6-15-8-9/h1-3,5,7,9,15H,4,6,8H2
InChIKeyYPKQYWPCXUSQGL-UHFFFAOYSA-N
XLogP2.74
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-1-pyrrolidin-3-yloxyisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-[(3R)-pyrrolidin-3-yl]oxypyridine
CID 94406855
1-pyrrolidin-3-yloxyisoquinoline;hydrochloride
CID 14497379
5-methoxy-1-piperidin-3-yloxyisoquinoline
CID 106542054
5-methoxy-1-piperidin-4-yloxyisoquinoline
CID 82569775
N-methyl-1-piperidin-4-yloxyisoquinolin-5-amine
CID 82572626
2-(5-bromoisoquinolin-1-yl)oxycyclopentan-1-amine
CID 106542189
3-fluoro-2-[(3S)-pyrrolidin-3-yl]oxypyridine
CID 94573941
3-fluoro-2-pyrrolidin-3-yloxypyridine;hydrochloride
CID 86276895
2-(azetidin-3-yloxy)-3-bromopyridine
CID 58547749
3,5-dichloro-2-pyrrolidin-3-yloxypyridine
CID 62347674
2-methyl-3-pyrrolidin-3-yloxypyrazine;hydrochloride
CID 71639334
3-bromo-5-methyl-2-pyrrolidin-3-yloxypyridine
CID 105368575

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-pyrrolidin-3-yloxyisoquinoline?
The IUPAC name of 5-bromo-1-pyrrolidin-3-yloxyisoquinoline (CID 106541999) is 5-bromo-1-pyrrolidin-3-yloxyisoquinoline.
What is the SMILES notation for 5-bromo-1-pyrrolidin-3-yloxyisoquinoline?
The canonical SMILES for 5-bromo-1-pyrrolidin-3-yloxyisoquinoline is Brc1cccc2c(OC3CCNC3)nccc12.
What is the InChIKey of 5-bromo-1-pyrrolidin-3-yloxyisoquinoline?
The InChIKey is YPKQYWPCXUSQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-12-3-1-2-11-10(12)5-7-16-13(11)17-9-4-6-15-8-9/h1-3,5,7,9,15H,4,6,8H2.
What are the key properties of 5-bromo-1-pyrrolidin-3-yloxyisoquinoline?
5-bromo-1-pyrrolidin-3-yloxyisoquinoline has a molecular weight of 293.16 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-pyrrolidin-3-yloxyisoquinoline is sourced from PubChem (CID 106541999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).