chempirical

(3S)-N-(1,1-Dimethylethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

C14H20N2OCAS 149182-72-9232.33 g/mol

Open in Covalent MOL file
NHOHN
Secondary amine

Properties

Molecular formula
C14H20N2O
Molar mass
232.33 g/mol
Exact mass
232.1576 Da
logP
2.46Crippen estimate
Polar surface area
44.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
149182-72-9
SMILES
CC(C)(C)N=C(O)[C@@H]1Cc2ccccc2CN1
InChIKey
DMJXRYSGXCLCFP-LBPRGKRZSA-N
InChI
InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1

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Names and synonyms

4 names
  • 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (3S)-
  • 3-Isoquinolinecarboxamide, N-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-, (S)-
  • (S)-N-tert-Butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
  • (3S)-N-tert-Butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Work with (3S)-N-(1,1-Dimethylethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

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

(3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-952 % similar 1,2,3,4-Tetrahydro-3-isoquinolinecarboxamide112794-29-352 % 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 Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride57060-88-543 % similar (3S,4As,8as)-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide136465-81-142 % similar (S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol18881-17-940 % similar

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

Same formula

2′,6′-Pipecoloxylidide15883-20-2 (2S)-N-(2,6-Dimethylphenyl)-2-piperidinecarboxamide27262-40-4

Elsewhere

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