chempirical

H3B-6527

C29H34Cl2N8O4CAS 1702259-66-2629.54 g/mol

Open in Covalent MOL file
NNNHNNNOHNClOOClHNO
AlkeneAmideAryl halideEtherSecondary amineTertiary amineUrea

Properties

Molecular formula
C29H34Cl2N8O4
Molar mass
629.54 g/mol
Exact mass
628.2080 Da
logP
5.48Crippen estimate
Polar surface area
124.2 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
10

Identifiers

CAS number
1702259-66-2
SMILES
CCN1CCN(CC1)C2=CC(=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl)NC(=O)C=C
InChIKey
MBWRLLRCTIYXDW-UHFFFAOYSA-N
InChI
InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)

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Work with H3B-6527

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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