(9S)-N-[(1S,4R)-2-methoxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
PubChem CID: 5319635
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9S)-N-[(1S,4R)-2-methoxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C32H41N5O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLMADGWRGZRDLJ-HCAATEEDSA-N |
| Fcsp3 | 0.59375 |
| Logs | -3.71 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.8 |
| Compound Name | (9S)-N-[(1S,4R)-2-methoxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 575.311 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 575.311 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 575.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.40517342857143 |
| Inchi | InChI=1S/C32H41N5O5/c1-17(2)27-29(39)36-12-8-11-25(36)32(41-6)37(27)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33H,8,11-12,14,16H2,1-6H3,(H,34,38)/t20-,24?,25-,27?,31+,32?/m0/s1 |
| Smiles | CC(C)C1C(=O)N2CCC[C@H]2C3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients