Q105235437

[object Object]
Name18-ethylidene-2-methylidene-4,14-diazapentacyclo[12.3.1.0³,¹¹.0⁵,¹⁰.0¹¹,¹⁶]octadeca-3,5,7,9-tetraene
WikidataQ105235437
Mol. formulaC19H20N2
CAS registry number-
Mol. weight276.3762

Representations

Temporary LOTUS idLTS0216751
Name18-ethylidene-2-methylidene-4,14-diazapentacyclo[12.3.1.0³,¹¹.0⁵,¹⁰.0¹¹,¹⁶]octadeca-3,5,7,9-tetraene
Canonical SMILESC=C1C2=Nc3ccccc3C23CCN2CC3CC1C2=CC
2D SMILESC=C1C2=Nc3ccccc3C23CCN2CC3CC1C2=CC
IUPAC name18-ethylidene-2-methylidene-4,14-diazapentacyclo[12.3.1.0³,¹¹.0⁵,¹⁰.0¹¹,¹⁶]octadeca-3,5,7,9-tetraene
InChIInChI=1S/C19H20N2/c1-3-17-14-10-13-11-21(17)9-8-19(13)15-6-4-5-7-16(15)20-18(19)12(14)2/h3-7,13-14H,2,8-11H2,1H3
InChIKeyRFJDTFHDUVLZOH-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkN=1c2ccccc2C34C1CC5CN(CC3)CC4C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Kopsia  Kopsia arborea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsValparane diterpenoids

Molecular Properties

Total atom number41
Heavy atom number21
Bond count25
Number of carbons19
Minimal number of rings5
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1.04
Alogp3.03
Alogp29.2
Apol 48.9759
Bpol 25.1641
EccentricConnectivityIndexDescriptor 328
FmfDescriptor 0.8571
Fsp3 0.4211
FragmentComplexityDescriptor 1605.02
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber741
Xlogp 3.075
ZagrebIndex 130
TopoPSA 15.6