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

C18H17BrN4O3 — CID 163370956

IUPAC2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide
SMILESCn1nc(NC(=O)CN2CC3(CC3)c3cc(Br)ccc3C2=O)ccc1=O
InChIInChI=1S/C18H17BrN4O3/c1-22-16(25)5-4-14(21-22)20-15(24)9-23-10-18(6-7-18)13-8-11(19)2-3-12(13)17(23)26/h2-5,8H,6-7,9-10H2,1H3,(H,20,21,24)
InChIKeyJXDPCHMFHVCXEJ-UHFFFAOYSA-N
MW417.26 g/mol
LogP1.67
Rot. Bonds3

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

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide (PubChem CID 163370956) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide
PubChem CID163370956
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide
SMILESCn1nc(NC(=O)CN2CC3(CC3)c3cc(Br)ccc3C2=O)ccc1=O
InChIInChI=1S/C18H17BrN4O3/c1-22-16(25)5-4-14(21-22)20-15(24)9-23-10-18(6-7-18)13-8-11(19)2-3-12(13)17(23)26/h2-5,8H,6-7,9-10H2,1H3,(H,20,21,24)
InChIKeyJXDPCHMFHVCXEJ-UHFFFAOYSA-N
XLogP1.67
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(2-methylimidazo[1,2-b]pyridazin-6-yl)acetamide
CID 163370957
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-fluoroacetamide
CID 163371937
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1,8-naphthyridin-2-yl)acetamide
CID 163371305
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
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-(6-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 163371086
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(3-fluoro-5-isocyano-2-pyridinyl)acetamide
CID 170542089
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-([1,3]oxazolo[5,4-b]pyridin-2-yl)acetamide
CID 163371502
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
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide
CID 163372085

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide?
The IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide (CID 163370956) is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide?
The canonical SMILES for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide is Cn1nc(NC(=O)CN2CC3(CC3)c3cc(Br)ccc3C2=O)ccc1=O.
What is the InChIKey of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide?
The InChIKey is JXDPCHMFHVCXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-22-16(25)5-4-14(21-22)20-15(24)9-23-10-18(6-7-18)13-8-11(19)2-3-12(13)17(23)26/h2-5,8H,6-7,9-10H2,1H3,(H,20,21,24).
What are the key properties of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide?
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide has a molecular weight of 417.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1-methyl-6-oxopyridazin-3-yl)acetamide is sourced from PubChem (CID 163370956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).