chempirical

Elubiol

C27H30Cl2N4O5CAS 67914-69-6561.46 g/mol

Open in Covalent MOL file
OONNOONNClClO
AcetalAryl halideCarbamateEtherTertiary amine

Properties

Molecular formula
C27H30Cl2N4O5
Molar mass
561.46 g/mol
Exact mass
560.1593 Da
logP
4.82Crippen estimate
Polar surface area
78.3 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
8
Stereocentres
S, Rin SMILES atom order

Identifiers

CAS number
67914-69-6
SMILES
CCOC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey
VEVFSWCSRVJBSM-AACMFKIINA-N
InChI
InChI=1/C27H30Cl2N4O5/c1-2-35-26(34)33-13-11-32(12-14-33)21-4-6-22(7-5-21)36-16-23-17-37-27(38-23,18-31-10-9-30-19-31)24-8-3-20(28)15-25(24)29/h3-10,15,19,23H,2,11-14,16-18H2,1H3/t23-,27-/s2

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Names and synonyms

4 names
  • 1-Piperazinecarboxylic acid, 4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, ethyl ester, rel-
  • 1-Piperazinecarboxylic acid, 4-[4-[[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-, ethyl ester, cis-
  • R 41300
  • Dichlorophenyl imidazoldioxolan

Work with Elubiol

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

Ketoconazole65277-42-180 % similar Terconazole67915-31-556 % similar 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2R,4R)-rel-134071-44-652 % similar Itraconazole84625-61-650 % similar Propiconazole60207-90-142 % similar 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2R,4R)-rel-67914-86-741 % similar cis-[2-Bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate61397-56-637 % similar 2-(Bromomethyl)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolane60207-89-836 % similar

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

Elsewhere

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