dihydroergocryptine   Click here for help

GtoPdb Ligand ID: 282

Abbreviated name: DHC
Synonyms: dihydroergokryptine
Compound class: Synthetic organic
Comment: ChEMBL entry CHEMBL1743263 represents an alternative stereochemistry for this compound.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 118.21
Molecular weight 577.33
XLogP 2.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C
Isomeric SMILES CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C
InChI InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)
InChI Key PBUNVLRHZGSROC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
Synonyms Click here for help
dihydroergokryptine
Database Links Click here for help
GtoPdb PubChem SID 135650181
PubChem CID 522609
Search Google for chemical match using the InChIKey PBUNVLRHZGSROC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PBUNVLRHZGSROC
Search UniChem for chemical match using the InChIKey PBUNVLRHZGSROC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PBUNVLRHZGSROC
Wikipedia Dihydroergocryptine