Saxagliptin

C₁₈H₂₅N₃O₂CAS 361442-04-8315.42 g/mol

Open in Covalent MOL file

Alcohol Amide Nitrile Primary amine

Properties

Molecular formula: C₁₈H₂₅N₃O₂
Molar mass: 315.42 g/mol
Exact mass: 315.1947 Da
logP: 1.16Crippen estimate
Polar surface area: 90.3 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2
Stereocentres: S, S, S, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child100% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers

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

Precautionary statements

P203, P233, P260, P261, P264, P270, P271, P272, P280, P284, P302+P352, P304+P340, P318, P319, P321, P333+P317, P342+P316, P362+P364, P403, P405, P501

Identifiers

CAS number

361442-04-8

SMILES

N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2

InChIKey

QGJUIPDUBHWZPV-SGTAVMJGSA-N

InChI

InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-2-amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1S,3S,5S)-
2-Azabicyclo[3.1.0]hexane-3-carbonitrile, 2-[(2S)-amino(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-, (1S,3S,5S)-
(1S,3S,5S)-2-[(2S)-2-Amino-2-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
BMS 477118
BMS 477118-11
Onglyza

Work with Saxagliptin

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Saxagliptin hydrate945667-22-1Hydrate

Similar compounds

Vildagliptin274901-16-539 % similar (αS)-α[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid361442-00-432 % similar 3-Hydroxyadamantane-1-carboxylic acid42711-75-132 % similar 1,3-Dihydroxyadamantane5001-18-331 % similar 2-(3-Hydroxyadamantan-1-yl)acetic acid17768-36-431 % similar 3-Amino-1-adamantanol702-82-931 % similar 2-(3-Hydroxy-1-adamantyl)-2-oxoacetic acid709031-28-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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