2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide

C20H21BrN4O2 — CID 163371367

IUPAC2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)NC1CC(c2ccn[nH]2)C1
InChIInChI=1S/C20H21BrN4O2/c21-13-1-2-15-16(9-13)20(4-5-20)11-25(19(15)27)10-18(26)23-14-7-12(8-14)17-3-6-22-24-17/h1-3,6,9,12,14H,4-5,7-8,10-11H2,(H,22,24)(H,23,26)
InChIKeyRBPXIFKZNZSRGM-UHFFFAOYSA-N
MW429.32 g/mol
LogP2.72
Rot. Bonds4

About 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide

2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide (PubChem CID 163371367) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide
PubChem CID163371367
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide
SMILESO=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)NC1CC(c2ccn[nH]2)C1
InChIInChI=1S/C20H21BrN4O2/c21-13-1-2-15-16(9-13)20(4-5-20)11-25(19(15)27)10-18(26)23-14-7-12(8-14)17-3-6-22-24-17/h1-3,6,9,12,14H,4-5,7-8,10-11H2,(H,22,24)(H,23,26)
InChIKeyRBPXIFKZNZSRGM-UHFFFAOYSA-N
XLogP2.72
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 52.72
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-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide?
The IUPAC name of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide (CID 163371367) is 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide?
The canonical SMILES for 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide is O=C(CN1CC2(CC2)c2cc(Br)ccc2C1=O)NC1CC(c2ccn[nH]2)C1.
What is the InChIKey of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide?
The InChIKey is RBPXIFKZNZSRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c21-13-1-2-15-16(9-13)20(4-5-20)11-25(19(15)27)10-18(26)23-14-7-12(8-14)17-3-6-22-24-17/h1-3,6,9,12,14H,4-5,7-8,10-11H2,(H,22,24)(H,23,26).
What are the key properties of 2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide?
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide has a molecular weight of 429.32 g/mol, XLogP of 2.72, 4 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-[3-(1H-pyrazol-5-yl)cyclobutyl]acetamide is sourced from PubChem (CID 163371367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).