5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid

C20H22N4O3 — CID 122054760

IUPAC5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid
SMILESCN(C(=O)c1ccccc1)C1CC2CCC(C1)N2c1cnc(C(=O)O)cn1
InChIInChI=1S/C20H22N4O3/c1-23(19(25)13-5-3-2-4-6-13)16-9-14-7-8-15(10-16)24(14)18-12-21-17(11-22-18)20(26)27/h2-6,11-12,14-16H,7-10H2,1H3,(H,26,27)
InChIKeyAWVHJMRVGZXQOV-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.45
Rot. Bonds4

About 5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid

5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid (PubChem CID 122054760) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid
PubChem CID122054760
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid
SMILESCN(C(=O)c1ccccc1)C1CC2CCC(C1)N2c1cnc(C(=O)O)cn1
InChIInChI=1S/C20H22N4O3/c1-23(19(25)13-5-3-2-4-6-13)16-9-14-7-8-15(10-16)24(14)18-12-21-17(11-22-18)20(26)27/h2-6,11-12,14-16H,7-10H2,1H3,(H,26,27)
InChIKeyAWVHJMRVGZXQOV-UHFFFAOYSA-N
XLogP2.45
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pyrazine-2-carboxylic acid
CID 107372450
N-[(3R)-3-[benzoyl(methyl)amino]cyclohexyl]-N-methylbenzamide
CID 143430707
N-[8-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-methylbenzamide
CID 119043329
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methylbenzamide;hydrochloride
CID 71758248
N-[8-[2-(furan-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-N-methylbenzamide
CID 136532471
5-[methyl-(4-methylcyclohexyl)carbamoyl]pyridine-2-carboxylic acid
CID 60725247
N-[3,5-bis[methyl-(4-pyridin-2-ylbenzoyl)amino]cyclohexyl]-N-methyl-4-pyridin-2-ylbenzamide
CID 134179299
5-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122054244
[8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid
CID 67404720
[(1S,5R)-8-[5-(benzylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-tert-butylcarbamic acid
CID 67404716
N-methyl-N-(1-methylpiperidin-4-yl)-6-phenylpyridine-3-carboxamide
CID 42802995
5-(4-phenoxypiperidin-1-yl)pyrazine-2-carboxylic acid
CID 122053440

Frequently Asked Questions

What is the IUPAC name of 5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid (CID 122054760) is 5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid is CN(C(=O)c1ccccc1)C1CC2CCC(C1)N2c1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?
The InChIKey is AWVHJMRVGZXQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-23(19(25)13-5-3-2-4-6-13)16-9-14-7-8-15(10-16)24(14)18-12-21-17(11-22-18)20(26)27/h2-6,11-12,14-16H,7-10H2,1H3,(H,26,27).
What are the key properties of 5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid?
5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[benzoyl(methyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122054760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).