N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide

C20H24BrN3O2 — CID 163372085

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)NC1CN2CCC1CC2
InChIInChI=1S/C20H24BrN3O2/c21-14-1-2-15-16(9-14)20(5-6-20)12-24(19(15)26)11-18(25)22-17-10-23-7-3-13(17)4-8-23/h1-2,9,13,17H,3-8,10-12H2,(H,22,25)
InChIKeyFQIPSGASRAFTTA-UHFFFAOYSA-N
MW418.34 g/mol
LogP2.15
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide (PubChem CID 163372085) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide
PubChem CID163372085
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)NC1CN2CCC1CC2
InChIInChI=1S/C20H24BrN3O2/c21-14-1-2-15-16(9-14)20(5-6-20)12-24(19(15)26)11-18(25)22-17-10-23-7-3-13(17)4-8-23/h1-2,9,13,17H,3-8,10-12H2,(H,22,25)
InChIKeyFQIPSGASRAFTTA-UHFFFAOYSA-N
XLogP2.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide with MolForge

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Related Compounds

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 163371475
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide
CID 163371757
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide
CID 163371988
6-bromo-2-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 166106479
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide
CID 163371049
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
CID 163371396
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide
CID 163371367
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide
CID 163371392
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide
CID 163370956
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-methyl-2-oxo-1H-pyridin-3-yl)acetamide
CID 163371736
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1,8-naphthyridin-2-yl)acetamide
CID 163371305
2-(6-bromo-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide
CID 163371781

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide (CID 163372085) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide is O=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide?
The InChIKey is FQIPSGASRAFTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c21-14-1-2-15-16(9-14)20(5-6-20)12-24(19(15)26)11-18(25)22-17-10-23-7-3-13(17)4-8-23/h1-2,9,13,17H,3-8,10-12H2,(H,22,25).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide has a molecular weight of 418.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide is sourced from PubChem (CID 163372085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).