Name | Thermospine |
Wikidata | Q27108426 |
Mol. formula | C15H20N2O |
CAS registry number | - |
Mol. weight | 244.3327 |
Temporary LOTUS id | LTS0069032 |
Name | Thermospine |
Canonical SMILES | O=c1cccc2n1CC1CC2CN2CCCC[C@@H]12 |
2D SMILES | O=c1cccc2n1CC1CC2CN2CCCCC12 |
IUPAC name | (10S)-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4-dien-6-one |
InChI | InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11?,12?,13-/m0/s1 |
InChIKey | FQEQMASDZFXSJI-BPCQOVAHSA-N |
Deep SMILES | could not be computed |
Murcko Framework | C=1C=C2N(CC1)CC3CC2CN4CCCCC43 |
Pathway | Superclass | Class |
Alkaloids | Lysine alkaloids | Pyridine alkaloids |
Total atom number | 38 |
Heavy atom number | 18 |
Bond count | 21 |
Number of carbons | 15 |
Minimal number of rings | 4 |
Maximal number of rings | 10 |
NP-likeness score | 1 |
Alogp | 2.48 |
Alogp2 | 6.13 |
Apol | 42.7379 |
Bpol | 26.7821 |
EccentricConnectivityIndexDescriptor | 267 |
FmfDescriptor | 0.9444 |
Fsp3 | 0.6667 |
FragmentComplexityDescriptor | 1375.03 |
PetitjeanNumber | 0.375 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 533 |
Xlogp | 2.392 |
ZagrebIndex | 104 |
TopoPSA | 25.24 |