chempirical

Tandospirone

C21H29N5O2CAS 87760-53-0383.50 g/mol

Open in Covalent MOL file
OONNNNN
AmideLactamTertiary amine

Properties

Molecular formula
C21H29N5O2
Molar mass
383.50 g/mol
Exact mass
383.2321 Da
Melting point
112–113.5 °C
logP
1.41Crippen estimate
Polar surface area
69.6 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6
Stereocentres
R, S, R, Sin SMILES atom order

Identifiers

CAS number
87760-53-0
SMILES
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey
CEIJFEGBUDEYSX-FZDBZEDMNA-N
InChI
InChI=1/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-

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

Names and synonyms

3 names
  • 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)-rel-
  • 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aα,4β,7β,7aα)-
  • Rel-(3aR,4S,7R,7aS)-Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4,7-methano-1H-isoindole-1,3(2H)-dione

Work with Tandospirone

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

Buspirone36505-84-753 % similar Buspirone hydrochloride33386-08-250 % similar Lurasidone367514-87-243 % similar 1-(2-Pyrimidinyl)-4-piperidinecarboxylic acid303144-44-741 % similar Lurasidone hydrochloride367514-88-341 % similar Sm 9018129273-38-738 % similar Pyrimidinylpiperazine20980-22-734 % similar Piribedil3605-01-432 % similar

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

Elsewhere

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