chempirical

Wz4002

C25H27ClN6O3CAS 1213269-23-8494.98 g/mol

Open in Covalent MOL file
NNNHNNONHOClO
AlkeneAmideAryl halideEtherSecondary amineTertiary amine

Properties

Molecular formula
C25H27ClN6O3
Molar mass
494.98 g/mol
Exact mass
494.1833 Da
logP
4.55Crippen estimate
Polar surface area
91.9 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
8

Identifiers

CAS number
1213269-23-8
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl)OC
InChIKey
ITTRLTNMFYIYPA-UHFFFAOYSA-N
InChI
InChI=1S/C25H27ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H,27,29,30)

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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

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

Elsewhere

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