2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid

C23H31N3O3 — CID 160778490

IUPAC2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid
SMILESO=C(C[C@H]1CN2CCC1CC2)c1n[nH]c2cc(C3CCCCC3)ccc12.O=CO
InChIInChI=1S/C22H29N3O.CH2O2/c26-21(13-18-14-25-10-8-16(18)9-11-25)22-19-7-6-17(12-20(19)23-24-22)15-4-2-1-3-5-15;2-1-3/h6-7,12,15-16,18H,1-5,8-11,13-14H2,(H,23,24);1H,(H,2,3)/t18-;/m0./s1
InChIKeySAGNFRWDQGNPKV-FERBBOLQSA-N
MW397.52 g/mol
LogP4.23
Rot. Bonds4

About 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid (PubChem CID 160778490) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid.

Molecular Properties

Compound Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid
PubChem CID160778490
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid
SMILESO=C(C[C@H]1CN2CCC1CC2)c1n[nH]c2cc(C3CCCCC3)ccc12.O=CO
InChIInChI=1S/C22H29N3O.CH2O2/c26-21(13-18-14-25-10-8-16(18)9-11-25)22-19-7-6-17(12-20(19)23-24-22)15-4-2-1-3-5-15;2-1-3/h6-7,12,15-16,18H,1-5,8-11,13-14H2,(H,23,24);1H,(H,2,3)/t18-;/m0./s1
InChIKeySAGNFRWDQGNPKV-FERBBOLQSA-N
XLogP4.23
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid?
The IUPAC name of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid (CID 160778490) is 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid.
What is the SMILES notation for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid?
The canonical SMILES for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid is O=C(C[C@H]1CN2CCC1CC2)c1n[nH]c2cc(C3CCCCC3)ccc12.O=CO.
What is the InChIKey of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid?
The InChIKey is SAGNFRWDQGNPKV-FERBBOLQSA-N. The full InChI is InChI=1S/C22H29N3O.CH2O2/c26-21(13-18-14-25-10-8-16(18)9-11-25)22-19-7-6-17(12-20(19)23-24-22)15-4-2-1-3-5-15;2-1-3/h6-7,12,15-16,18H,1-5,8-11,13-14H2,(H,23,24);1H,(H,2,3)/t18-;/m0./s1.
What are the key properties of 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid?
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid has a molecular weight of 397.52 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-cyclohexyl-1H-indazol-3-yl)ethanone;formic acid is sourced from PubChem (CID 160778490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).