chempirical

Benidipine

C28H31N3O6CAS 105979-17-7505.57 g/mol

Open in Covalent MOL file
OONHOONN+OO−
AlkeneEsterNitroSecondary amineTertiary amine

Properties

Molecular formula
C28H31N3O6
Molar mass
505.57 g/mol
Exact mass
505.2213 Da
logP
4.21Crippen estimate
Polar surface area
111.0 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
7
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
105979-17-7
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey
QZVNQOLPLYWLHQ-MKNUCDGGNA-N
InChI
InChI=1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/s2

Weigh it out

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

Names and synonyms

5 names
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[(3R)-1-(phenylmethyl)-3-piperidinyl] ester, (4R)-rel-
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, (R*,R*)-(±)-
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (3R)-1-(phenylmethyl)-3-piperidinyl ester, (4R)-rel-
  • (±)-Benidipine
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, (R*,R*)-

Work with Benidipine

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

Benidipine hydrochloride91599-74-596 % similar Barnidipine104713-75-992 % similar Barnidipine hydrochloride104757-53-188 % similar Nicardipine55985-32-568 % similar Nicardipine hydrochloride54527-84-365 % similar Manidipine120092-68-462 % similar Manidipine89226-50-662 % similar Nitrendipine39562-70-461 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook