chempirical

Barnidipine

C27H29N3O6CAS 104713-75-9491.54 g/mol

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

Properties

Molecular formula
C27H29N3O6
Molar mass
491.54 g/mol
Exact mass
491.2056 Da
Melting point
137–139 °C
logP
3.82Crippen estimate
Polar surface area
111.0 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
7
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
104713-75-9
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey
VXMOONUMYLCFJD-DHLKQENFSA-N
InChI
InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1

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Names and synonyms

5 names
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl] ester, (4S)-
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-pyrrolidinyl ester, [S-(R*,R*)]-
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (3S)-1-(phenylmethyl)-3-pyrrolidinyl ester, (4S)-
  • Mepirodipine
  • Hypoca

Work with Barnidipine

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.

Barnidipine hydrochloride104757-53-1Salt

Similar compounds

Benidipine105979-17-792 % similar Benidipine hydrochloride91599-74-588 % similar Nicardipine55985-32-569 % similar Nicardipine hydrochloride54527-84-367 % similar Manidipine120092-68-464 % similar Manidipine89226-50-664 % similar Nitrendipine39562-70-462 % similar Manidipine dihydrochloride89226-75-561 % similar

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

Elsewhere

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