3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid

C20H21N3O3 — CID 67982494

IUPAC3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
SMILESCc1ccc(-c2ccccn2)c(C(=O)N2CCC3CN(C(=O)O)C3C2)c1
InChIInChI=1S/C20H21N3O3/c1-13-5-6-15(17-4-2-3-8-21-17)16(10-13)19(24)22-9-7-14-11-23(20(25)26)18(14)12-22/h2-6,8,10,14,18H,7,9,11-12H2,1H3,(H,25,26)
InChIKeyXTBDKASRNIAKMC-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.88
Rot. Bonds2

About 3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid

3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid (PubChem CID 67982494) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
PubChem CID67982494
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid
SMILESCc1ccc(-c2ccccn2)c(C(=O)N2CCC3CN(C(=O)O)C3C2)c1
InChIInChI=1S/C20H21N3O3/c1-13-5-6-15(17-4-2-3-8-21-17)16(10-13)19(24)22-9-7-14-11-23(20(25)26)18(14)12-22/h2-6,8,10,14,18H,7,9,11-12H2,1H3,(H,25,26)
InChIKeyXTBDKASRNIAKMC-UHFFFAOYSA-N
XLogP2.88
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone
CID 57405986
[8-(4,6-dimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-fluoro-2-pyridin-2-ylphenyl)methanone
CID 77283420
[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
CID 57405478
5-methyl-N-phenyl-2-pyridin-2-ylbenzamide
CID 102459618
[(1R,6S)-8-(5-fluoro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-phenylphenyl)methanone
CID 57405144
(4-hydroxypiperidin-1-yl)-(2-methyl-3-pyridin-2-ylphenyl)methanone
CID 109399319
(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 56912476
[(4aR,8aS)-1-(5-methyl-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-2-ylmethanone
CID 29088321
(2-fluoro-4-methylphenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 79783331
[3-(3-methylphenyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 70706897
[(1R,6S)-8-(2-chlorobenzoyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-pyrimidin-4-ylmethanone
CID 154851158
[(1R,6S)-8-(1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 57405475

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid?
The IUPAC name of 3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid (CID 67982494) is 3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid.
What is the SMILES notation for 3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid?
The canonical SMILES for 3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid is Cc1ccc(-c2ccccn2)c(C(=O)N2CCC3CN(C(=O)O)C3C2)c1.
What is the InChIKey of 3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid?
The InChIKey is XTBDKASRNIAKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13-5-6-15(17-4-2-3-8-21-17)16(10-13)19(24)22-9-7-14-11-23(20(25)26)18(14)12-22/h2-6,8,10,14,18H,7,9,11-12H2,1H3,(H,25,26).
What are the key properties of 3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid?
3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid has a molecular weight of 351.41 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-pyridin-2-ylbenzoyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylic acid is sourced from PubChem (CID 67982494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).