(S)-2'-Oxo-1',2',5,7-tetrahydrospiro(cyclopenta(b)pyridine-6,3'-pyrrolo(2,3-b)-bipyridine)-3-carboxylic acid

C15H11N3O3CAS 1375541-21-1281.27 g/mol

Open in Covalent MOL file
HNONNOOH
AmideCarboxylic acidLactam

Properties

Molecular formula
C15H11N3O3
Molar mass
281.27 g/mol
Exact mass
281.0800 Da
logP
1.16Crippen estimate
Polar surface area
92.2 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P271, P304+P340, P319, P403+P233, P405, P501

Identifiers

CAS number
1375541-21-1
SMILES
C1C2=C(C[C@]13C4=C(NC3=O)N=CC=C4)N=CC(=C2)C(=O)O
InChIKey
JZRARRAPRCNVSS-HNNXBMFYSA-N
InChI
InChI=1S/C15H11N3O3/c19-13(20)9-4-8-5-15(6-11(8)17-7-9)10-2-1-3-16-12(10)18-14(15)21/h1-4,7H,5-6H2,(H,19,20)(H,16,18,21)/t15-/m0/s1

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Names and synonyms

1 names
  • Ubrogepant intermediate

Work with (S)-2'-Oxo-1',2',5,7-tetrahydrospiro(cyclopenta(b)pyridine-6,3'-pyrrolo(2,3-b)-bipyridine)-3-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Quinoline-3-carboxylic acid6480-68-835 % similar 6-Quinolinecarboxylic acid10349-57-234 % similar 3-(Trifluoromethyl)pyridine-2-carboxylic acid87407-12-334 % similar 2-(Pyridin-2-yl)pyrimidine-5-carboxylic acid933988-22-834 % similar 2-(Pyridin-3-YL)pyrimidine-5-carboxylic acid933988-20-634 % similar Niacin59-67-633 % similar Flunixin38677-85-933 % similar N-(3-Iodopyridin-2-yl)-2,2-dimethylpropanamide113975-31-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Nitrazepam146-22-5

Elsewhere

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