2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid

C18H18N2O3 — CID 136574732

IUPAC2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESO=C(O)C1CC2CCC1N(C(=O)c1cccc3ccncc13)C2
InChIInChI=1S/C18H18N2O3/c21-17(13-3-1-2-12-6-7-19-9-15(12)13)20-10-11-4-5-16(20)14(8-11)18(22)23/h1-3,6-7,9,11,14,16H,4-5,8,10H2,(H,22,23)
InChIKeyBANGDDPRAJHSMV-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.56
Rot. Bonds2

About 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid

2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid (PubChem CID 136574732) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid.

Molecular Properties

Compound Name2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
PubChem CID136574732
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESO=C(O)C1CC2CCC1N(C(=O)c1cccc3ccncc13)C2
InChIInChI=1S/C18H18N2O3/c21-17(13-3-1-2-12-6-7-19-9-15(12)13)20-10-11-4-5-16(20)14(8-11)18(22)23/h1-3,6-7,9,11,14,16H,4-5,8,10H2,(H,22,23)
InChIKeyBANGDDPRAJHSMV-UHFFFAOYSA-N
XLogP2.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid 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

(1S,4R,6R)-2-(pyrazolo[1,5-b]pyridazine-3-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 166304244
(2-ethyl-4-phenylpiperazin-1-yl)-isoquinolin-8-ylmethanone
CID 166239852
1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113249
(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid
CID 167876887
[(2S,4S)-1-(isoquinoline-8-carbonyl)-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 138002534
1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355718
cyclohexyl(isoquinolin-8-yl)methanone
CID 103134088
1-isoquinolin-8-yl-3,3-dimethylbutan-1-one
CID 103133892
isoquinoline-8-carboxylate
CID 86306452
(1R,4S,6S)-2-acetyl-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 178194571
8-azabicyclo[3.2.1]octan-3-yl(isoquinolin-8-yl)methanone
CID 171941830
2-tert-butylsulfanyl-1-isoquinolin-8-ylethanone
CID 103143300

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The IUPAC name of 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid (CID 136574732) is 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid.
What is the SMILES notation for 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The canonical SMILES for 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid is O=C(O)C1CC2CCC1N(C(=O)c1cccc3ccncc13)C2.
What is the InChIKey of 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The InChIKey is BANGDDPRAJHSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-17(13-3-1-2-12-6-7-19-9-15(12)13)20-10-11-4-5-16(20)14(8-11)18(22)23/h1-3,6-7,9,11,14,16H,4-5,8,10H2,(H,22,23).
What are the key properties of 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinoline-8-carbonyl)-2-azabicyclo[2.2.2]octane-6-carboxylic acid is sourced from PubChem (CID 136574732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).