Q104986992

[object Object]
NameMethyl (1r,4s,12r,13r,21s)-20-oxo-5,15-diazahexacyclo[11.5.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-6,8,10-triene-4-carboxylate
WikidataQ104986992
Mol. formulaC21H24N2O3
CAS registry number-
Mol. weight352.4277

Representations

Temporary LOTUS idLTS0057279
NameMethyl (1r,4s,12r,13r,21s)-20-oxo-5,15-diazahexacyclo[11.5.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-6,8,10-triene-4-carboxylate
Canonical SMILESCOC(=O)[C@]12CC[C@]34CCCN5C[C@H](C(=O)C3)[C@@]1(c1ccccc1N2)[C@@H]54
2D SMILESCOC(=O)C12CCC34CCCN5CC(C(=O)C3)C1(c1ccccc1N2)C54
IUPAC namemethyl (1R,4S,12R,13R,21S)-20-oxo-5,15-diazahexacyclo[11.5.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-6,8,10-triene-4-carboxylate
InChIInChI=1S/C21H24N2O3/c1-26-18(25)20-9-8-19-7-4-10-23-12-14(16(24)11-19)21(20,17(19)23)13-5-2-3-6-15(13)22-20/h2-3,5-6,14,17,22H,4,7-12H2,1H3/t14-,17+,19-,20-,21+/m1/s1
InChIKeyDQJVZFCMYXOSQZ-FHBRLQHDSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)NC3CCC45CCCN6CC(CC4)C23C65

Organism taxonomy


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

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

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

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

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsAspidosperma type

Molecular Properties

Total atom number50
Heavy atom number26
Bond count31
Number of carbons21
Minimal number of rings6
Maximal number of rings28

Molecular Descriptors

NP-likeness score 1.11
Alogp1.53
Alogp22.35
Apol 57.569
Bpol 32.709
EccentricConnectivityIndexDescriptor 373
FmfDescriptor 0.8077
Fsp3 0.619
FragmentComplexityDescriptor 2375.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1214
Xlogp 0.846
ZagrebIndex 166
TopoPSA 58.64