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

C18H22BrN3O2 — CID 163371757

IUPAC2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)N[C@@H]1CCCNC1
InChIInChI=1S/C18H22BrN3O2/c19-12-3-4-14-15(8-12)18(5-6-18)11-22(17(14)24)10-16(23)21-13-2-1-7-20-9-13/h3-4,8,13,20H,1-2,5-7,9-11H2,(H,21,23)/t13-/m1/s1
InChIKeyRJHUAVUOEBGAFY-CYBMUJFWSA-N
MW392.30 g/mol
LogP1.80
Rot. Bonds3

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

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide (PubChem CID 163371757) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide
PubChem CID163371757
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)N[C@@H]1CCCNC1
InChIInChI=1S/C18H22BrN3O2/c19-12-3-4-14-15(8-12)18(5-6-18)11-22(17(14)24)10-16(23)21-13-2-1-7-20-9-13/h3-4,8,13,20H,1-2,5-7,9-11H2,(H,21,23)/t13-/m1/s1
InChIKeyRJHUAVUOEBGAFY-CYBMUJFWSA-N
XLogP1.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide?
The IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide (CID 163371757) is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide?
The canonical SMILES for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide is O=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)N[C@@H]1CCCNC1.
What is the InChIKey of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide?
The InChIKey is RJHUAVUOEBGAFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c19-12-3-4-14-15(8-12)18(5-6-18)11-22(17(14)24)10-16(23)21-13-2-1-7-20-9-13/h3-4,8,13,20H,1-2,5-7,9-11H2,(H,21,23)/t13-/m1/s1.
What are the key properties of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide?
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[(3R)-piperidin-3-yl]acetamide has a molecular weight of 392.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 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)-piperidin-3-yl]acetamide is sourced from PubChem (CID 163371757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).