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

C21H26BrN3O2 — CID 163371988

IUPAC2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)N[C@@H]1CCCN(C2CC2)C1
InChIInChI=1S/C21H26BrN3O2/c22-14-3-6-17-18(10-14)21(7-8-21)13-25(20(17)27)12-19(26)23-15-2-1-9-24(11-15)16-4-5-16/h3,6,10,15-16H,1-2,4-5,7-9,11-13H2,(H,23,26)/t15-/m1/s1
InChIKeyWGWCEVBTWVSHJJ-OAHLLOKOSA-N
MW432.36 g/mol
LogP2.68
Rot. Bonds4

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

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide (PubChem CID 163371988) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide
PubChem CID163371988
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)N[C@@H]1CCCN(C2CC2)C1
InChIInChI=1S/C21H26BrN3O2/c22-14-3-6-17-18(10-14)21(7-8-21)13-25(20(17)27)12-19(26)23-15-2-1-9-24(11-15)16-4-5-16/h3,6,10,15-16H,1-2,4-5,7-9,11-13H2,(H,23,26)/t15-/m1/s1
InChIKeyWGWCEVBTWVSHJJ-OAHLLOKOSA-N
XLogP2.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(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-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-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 163371475
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-pyrimidin-2-ylacetamide
CID 163371396
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
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-(1,8-naphthyridin-2-yl)acetamide
CID 163371305
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(1H-indol-6-yl)acetamide
CID 163371392

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide?
The IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide (CID 163371988) is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide is O=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)N[C@@H]1CCCN(C2CC2)C1.
What is the InChIKey of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide?
The InChIKey is WGWCEVBTWVSHJJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c22-14-3-6-17-18(10-14)21(7-8-21)13-25(20(17)27)12-19(26)23-15-2-1-9-24(11-15)16-4-5-16/h3,6,10,15-16H,1-2,4-5,7-9,11-13H2,(H,23,26)/t15-/m1/s1.
What are the key properties of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide?
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-1-cyclopropylpiperidin-3-yl]acetamide has a molecular weight of 432.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-cyclopropylpiperidin-3-yl]acetamide is sourced from PubChem (CID 163371988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).