2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone

C21H25N3O — CID 58578129

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone
SMILESCCCC#Cc1ccc2c(C(=O)C[C@H]3CN4CCC3CC4)n[nH]c2c1
InChIInChI=1S/C21H25N3O/c1-2-3-4-5-15-6-7-18-19(12-15)22-23-21(18)20(25)13-17-14-24-10-8-16(17)9-11-24/h6-7,12,16-17H,2-3,8-11,13-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyOBVFFBVHTSFEIW-KRWDZBQOSA-N
MW335.45 g/mol
LogP3.63
Rot. Bonds4

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone (PubChem CID 58578129) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone
PubChem CID58578129
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone
SMILESCCCC#Cc1ccc2c(C(=O)C[C@H]3CN4CCC3CC4)n[nH]c2c1
InChIInChI=1S/C21H25N3O/c1-2-3-4-5-15-6-7-18-19(12-15)22-23-21(18)20(25)13-17-14-24-10-8-16(17)9-11-24/h6-7,12,16-17H,2-3,8-11,13-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyOBVFFBVHTSFEIW-KRWDZBQOSA-N
XLogP3.63
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-1H-indazol-3-yl)ethanone
CID 58578032
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(1H-indazol-3-yl)ethanone;hydrochloride
CID 159366954
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-ethynyl-1H-indazol-3-yl)ethanone;formic acid
CID 158359078
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123390295
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123277563
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid
CID 160778490
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-3-yl-1H-indazol-3-yl)ethanone
CID 58416546
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-cyclopropyl-1H-indazol-3-yl)ethanone
CID 58416542
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-thiophen-2-yl-1H-indazol-3-yl)ethanone;formic acid
CID 123838269
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-chloro-1H-indazol-3-yl)ethanone;formic acid
CID 158851396
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-bromo-5-methoxy-1H-indazol-3-yl)ethanone
CID 58578081

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone (CID 58578129) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone is CCCC#Cc1ccc2c(C(=O)C[C@H]3CN4CCC3CC4)n[nH]c2c1.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone?
The InChIKey is OBVFFBVHTSFEIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O/c1-2-3-4-5-15-6-7-18-19(12-15)22-23-21(18)20(25)13-17-14-24-10-8-16(17)9-11-24/h6-7,12,16-17H,2-3,8-11,13-14H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone has a molecular weight of 335.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-pent-1-ynyl-1H-indazol-3-yl)ethanone is sourced from PubChem (CID 58578129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).