Q105016453

[object Object]
NameMethyl (1r,15r,16r,20r)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
WikidataQ105016453
Mol. formulaC21H24N2O3
CAS registry number-
Mol. weight352.4277

Representations

Temporary LOTUS idLTS0104674
NameMethyl (1r,15r,16r,20r)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Canonical SMILESCOC(=O)C1=CO[C@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]12
2D SMILESCOC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
IUPAC namemethyl (1R,15R,16R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
InChIInChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m1/s1
InChIKeyGRTOGORTSDXSFK-BGIGGGFGSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=CC2CC3c4[nH]c5ccccc5c4CCN3CC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Alstonia  Alstonia scholaris Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Mitragyna  Mitragyna parvifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCorynanthe type

Molecular Properties

Total atom number50
Heavy atom number26
Bond count30
Number of carbons21
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 0.98
Alogp2.66
Alogp27.1
Apol 57.569
Bpol 33.667
EccentricConnectivityIndexDescriptor 510
FmfDescriptor 0.8077
Fsp3 0.4762
FragmentComplexityDescriptor 2266.05
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1517
Xlogp 2.934
ZagrebIndex 150
TopoPSA 54.56