chempirical

Lycoperodine-1

C12H12N2O2CAS 42438-90-4216.24 g/mol

Open in Covalent MOL file
OHONHHN
Carboxylic acidSecondary amine

Properties

Molecular formula
C12H12N2O2
Molar mass
216.24 g/mol
Exact mass
216.0899 Da
Melting point
280–282 °C
logP
1.27Crippen estimate
Polar surface area
65.1 Ų
H-bond donors / acceptors
3 / 2
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
42438-90-4
SMILES
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1
InChIKey
FSNCEEGOMTYXKY-JTQLQIEISA-N
InChI
InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1

Weigh it out

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

Names and synonyms

11 names
  • 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-, (3S)-
  • 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 2,3,4,9-tetrahydro-, (S)-
  • (3S)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
  • (-)-(3S)-1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid
  • L-3-Carboxy-1,2,3,4-tetrahydro-β-carboline
  • L-1,2,3,4-Tetrahydro-3-carboxy-2-carboline
  • (S)-1,2,3,4-Tetrahydro-3-carboxy-2-carboline
  • (S)-(-)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
  • (S)-2,3,4,9-Tetrahydro-β-carboline-3-carboxylic acid
  • TNCA
  • (3S)-1H,2H,3H,4H,9H-Pyrido[3,4-b]indole-3-carboxylic acid

Work with Lycoperodine-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

1-Methyl-1,2,3,4-tetrahydro-β-carboline-3-carboxylic acid5470-37-158 % similar (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-952 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-152 % similar (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-852 % similar 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-849 % similar Boc-D-1,2,3,4-tetrahydronorharman-3-carboxylic acid123910-26-947 % similar N-Methyl-L-tryptophan526-31-845 % similar (3S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid128502-56-742 % similar

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

Same formula

4,4'-Bis(hydroxymethyl)-2,2'-bipyridine109073-77-0 3,3′-Dihydroxy-4,4′-diaminobiphenyl2373-98-0 2,2′-(1,3-Phenylene)bis(2-oxazoline)34052-90-9 2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole5044-22-4 1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid6052-68-2 4-Formylantipyrine950-81-2

Elsewhere

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