6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane

C17H25BrN2O — CID 143778307

IUPAC6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane
SMILESCC.O=C1c2ccc(Br)cc2CCN1CCN1CCCC1
InChIInChI=1S/C15H19BrN2O.C2H6/c16-13-3-4-14-12(11-13)5-8-18(15(14)19)10-9-17-6-1-2-7-17;1-2/h3-4,11H,1-2,5-10H2;1-2H3
InChIKeyUYBKTILOEHJXNC-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.57
Rot. Bonds3

About 6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane

6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane (PubChem CID 143778307) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane.

Molecular Properties

Compound Name6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane
PubChem CID143778307
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane
SMILESCC.O=C1c2ccc(Br)cc2CCN1CCN1CCCC1
InChIInChI=1S/C15H19BrN2O.C2H6/c16-13-3-4-14-12(11-13)5-8-18(15(14)19)10-9-17-6-1-2-7-17;1-2/h3-4,11H,1-2,5-10H2;1-2H3
InChIKeyUYBKTILOEHJXNC-UHFFFAOYSA-N
XLogP3.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
methyl 4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
CID 25217766
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
CID 163371643
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
6-bromo-1-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinoline
CID 59807044
4-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 25216819
6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 168868444
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
6-(benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217064
ethyl 3-fluoro-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzoate
CID 142784107
N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride
CID 69084721
5-bromo-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 59276302

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane?
The IUPAC name of 6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane (CID 143778307) is 6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane.
What is the SMILES notation for 6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane?
The canonical SMILES for 6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane is CC.O=C1c2ccc(Br)cc2CCN1CCN1CCCC1.
What is the InChIKey of 6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane?
The InChIKey is UYBKTILOEHJXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O.C2H6/c16-13-3-4-14-12(11-13)5-8-18(15(14)19)10-9-17-6-1-2-7-17;1-2/h3-4,11H,1-2,5-10H2;1-2H3.
What are the key properties of 6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane?
6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane has a molecular weight of 353.30 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one;ethane is sourced from PubChem (CID 143778307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).