N-[(1'S,5'S,8R)-5'-methoxy-6-(3-methylbutyl)spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
PubChem CID: 145959200
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| Compound Synonyms | CHEMBL4162452, BDBM50278093 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(1'S,5'S,8R)-5'-methoxy-6-(3-methylbutyl)spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H32N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PXALAVGOZPNYGQ-LEOXJPRUSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -3.617 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.617 |
| Compound Name | N-[(1'S,5'S,8R)-5'-methoxy-6-(3-methylbutyl)spiro[5,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.236 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.165621248275864 |
| Inchi | InChI=1S/C23H32N2O4/c1-16(2)6-8-25-12-17-9-20-21(29-15-28-20)11-19(17)23(13-25)7-5-18(27-4)10-22(23)24(3)14-26/h5,7,9,11,14,16,18,22H,6,8,10,12-13,15H2,1-4H3/t18-,22+,23+/m1/s1 |
| Smiles | CC(C)CCN1CC2=CC3=C(C=C2[C@@]4(C1)C=C[C@H](C[C@@H]4N(C)C=O)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients