chempirical

1H-Isoindole-1,3(2H)-dione, 2-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]-, (2Z)-2-butenedioate (1:1)

C27H29N3O7CAS 146447-26-9507.54 g/mol

Open in Covalent MOL file
OHOOOHOONONN
AlkeneAmideCarboxylic acidEtherLactamTertiary amine

Properties

Molecular formula
C27H29N3O7
Molar mass
507.54 g/mol
Exact mass
507.2006 Da
logP
3.01Crippen estimate
Polar surface area
137.3 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
9

Identifiers

CAS number
146447-26-9
SMILES
O=C(O)/C=CC(=O)O.O=C1c2ccccc2C(=O)N1C/C=CCOc1cc(CN2CCCCC2)ccn1
InChIKey
CKMFWYSSYXTDBF-LISDAYIUSA-N
InChI
InChI=1S/C23H25N3O3.C4H4O4/c27-22-19-8-2-3-9-20(19)23(28)26(22)14-6-7-15-29-21-16-18(10-11-24-21)17-25-12-4-1-5-13-25;5-3(6)1-2-4(7)8/h2-3,6-11,16H,1,4-5,12-15,17H2;1-2H,(H,5,6)(H,7,8)/b7-6-;2-1-

Weigh it out

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

Names and synonyms

2 names
  • 1H-Isoindole-1,3(2H)-dione, 2-[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-, (Z)-, (Z)-2-butenedioate (1:1)
  • 1H-Isoindole-1,3(2H)-dione, 2-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-butenyl]-, (2Z)-2-butenedioate (1:1)

Work with 1H-Isoindole-1,3(2H)-dione, 2-[(2Z)-4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]-2-buten-1-yl]-, (2Z)-2-butenedioate (1:1)

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-[4-(Piperidinomethyl)pyridyl-2-oxy]-cis-2-butenamine118288-25-853 % similar Lafutidine118288-08-746 % similar 2-Bromo-4-(1-piperidinylmethyl)pyridine88046-02-034 % similar Roxatidine acetate78628-28-134 % similar Pyrilamine maleate59-33-633 % similar Roxatidine acetate hydrochloride93793-83-033 % similar Pheniramine maleate132-20-732 % similar Dimethindene maleate3614-69-532 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook