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

C21H24BrN5O2 — CID 163371049

IUPAC2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide
SMILESCn1ccc(N2CC[C@@H](NC(=O)CN3CC4(CC4)c4cc(Br)ccc4C3=O)C2)n1
InChIInChI=1S/C21H24BrN5O2/c1-25-8-5-18(24-25)26-9-4-15(11-26)23-19(28)12-27-13-21(6-7-21)17-10-14(22)2-3-16(17)20(27)29/h2-3,5,8,10,15H,4,6-7,9,11-13H2,1H3,(H,23,28)/t15-/m1/s1
InChIKeyMGONRUAOGZEGLT-OAHLLOKOSA-N
MW458.36 g/mol
LogP2.07
Rot. Bonds4

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

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide (PubChem CID 163371049) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide
PubChem CID163371049
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide
SMILESCn1ccc(N2CC[C@@H](NC(=O)CN3CC4(CC4)c4cc(Br)ccc4C3=O)C2)n1
InChIInChI=1S/C21H24BrN5O2/c1-25-8-5-18(24-25)26-9-4-15(11-26)23-19(28)12-27-13-21(6-7-21)17-10-14(22)2-3-16(17)20(27)29/h2-3,5,8,10,15H,4,6-7,9,11-13H2,1H3,(H,23,28)/t15-/m1/s1
InChIKeyMGONRUAOGZEGLT-OAHLLOKOSA-N
XLogP2.07
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 52.07
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-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide
CID 163371988
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide
CID 163371757
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)acetamide
CID 163372085
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-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide
CID 163371367
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-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-N-(3-methylcyclobutyl)acetamide
CID 163371781
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-pyrimidin-2-ylacetamide
CID 163371396
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 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) is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide is Cn1ccc(N2CC[C@@H](NC(=O)CN3CC4(CC4)c4cc(Br)ccc4C3=O)C2)n1.
What is the InChIKey of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is MGONRUAOGZEGLT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c1-25-8-5-18(24-25)26-9-4-15(11-26)23-19(28)12-27-13-21(6-7-21)17-10-14(22)2-3-16(17)20(27)29/h2-3,5,8,10,15H,4,6-7,9,11-13H2,1H3,(H,23,28)/t15-/m1/s1.
What are the key properties of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide?
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 458.36 g/mol, XLogP of 2.07, 4 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-[(3R)-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 163371049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).