Q105277681

[object Object]
NameMethyl (1r,15s,16s,18r,21r)-15-methoxy-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate
WikidataQ105277681
Mol. formulaC22H28N2O3
CAS registry number-
Mol. weight368.4702

Representations

Temporary LOTUS idLTS0273554
NameMethyl (1r,15s,16s,18r,21r)-15-methoxy-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate
Canonical SMILESCOC(=O)[C@@H]1C[C@]23CC[C@@]14Nc1ccccc1C41CCN(CC[C@@H]2OC)[C@H]13
2D SMILESCOC(=O)C1CC23CCC14Nc1ccccc1C41CCN(CCC2OC)C31
IUPAC namemethyl (1R,15S,16S,18R,21R)-15-methoxy-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate
InChIInChI=1S/C22H28N2O3/c1-26-17-7-11-24-12-10-21-14-5-3-4-6-16(14)23-22(21)9-8-20(17,19(21)24)13-15(22)18(25)27-2/h3-6,15,17,19,23H,7-13H2,1-2H3/t15-,17-,19-,20+,21?,22+/m0/s1
InChIKeyURDXZVLEWZYTSQ-BCURGLILSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)NC34CCC5(CCCN6CCC23C65)CC4

Organism taxonomy


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 number55
Heavy atom number27
Bond count32
Number of carbons22
Minimal number of rings6
Maximal number of rings31

Molecular Descriptors

NP-likeness score 1.01
Alogp1.72
Alogp22.97
Apol 61.9962
Bpol 38.0398
EccentricConnectivityIndexDescriptor 424
FmfDescriptor 0.7778
Fsp3 0.6818
FragmentComplexityDescriptor 2898.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1384
Xlogp 2.244
ZagrebIndex 170
TopoPSA 50.8