Irbesartan

C₂₅H₂₈N₆OCAS 138402-11-6428.54 g/mol

Open in Covalent MOL file

Amide Amidine Lactam

Properties

Molecular formula: C₂₅H₂₈N₆O
Molar mass: 428.54 g/mol
Exact mass: 428.2325 Da
Melting point: 180–181 °C
Water solubility: practically insoluble
logP: 4.78Crippen estimate
Polar surface area: 87.1 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 7

Hazards

Danger

H315 Causes skin irritation57.7% of notifiers
H319 Causes serious eye irritation56.7% of notifiers
H335 May cause respiratory irritation56.7% of notifiers
H360 May damage fertility or the unborn child24% of notifiers
H361 Suspected of damaging fertility or the unborn child17.3% of notifiers
H362 May cause harm to breast-fed children18.3% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure14.4% of notifiers
H412 Harmful to aquatic life with long lasting effects15.4% of notifiers

Aggregated from 104 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

138402-11-6

SMILES

CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

InChIKey

YOSHYTLCDANDAN-UHFFFAOYSA-N

InChI

InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

Weigh it out

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

Names and synonyms

18 names · show all

1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-
1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-3-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-
2-Butyl-3-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SR 47436
2-Butyl-3-[p-(o-1H-tetrazol-5-ylphenyl)benzyl]-1,3-diazaspiro[4.4]non-1-en-4-one
BMS 186295
Avapro
Aprovel
Karvea
2-Butyl-3-[[2′-(tetrazol-5-yl)biphenyl-4-yl]-methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
Irbetan
Irbest
Kansartan
X-Tension
3-Butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,4-diazaspiro[4.4]non-3-en-1-one
2-Butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
2-Butyl-3-[2′-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1,3-diaza-spiro[4.4]non-1-en-4-one
Sabervel

Work with Irbesartan

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

4'-((2-Butyl-4-oxo-1,3-diazaspiro(4.4)non-1-ene-3-yl)methyl)(1,1'-biphenyl)-2-carbonitrile138401-24-866 % similar 2-Butyl-3-[[2′-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one138402-10-564 % similar Valsartan137862-53-452 % similar N-(1-Oxopentyl)-N-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-L-valine methyl ester137863-17-351 % similar N-(1-Oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-L-valine phenylmethyl ester137863-20-849 % similar Losartan carboxylic acid124750-92-142 % similar Olmesartan lactone impurity849206-43-541 % similar Fimasartan247257-48-341 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook