Q104983397

[object Object]
Name4-{2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl}benzene-1,2-diol
WikidataQ104983397
Mol. formulaC17H17NO4
CAS registry number-
Mol. weight299.3218

Representations

Temporary LOTUS idLTS0042798
Name4-{2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl}benzene-1,2-diol
Canonical SMILESOc1ccc(CC2NCCc3cc4c(cc32)OCO4)cc1O
2D SMILESOc1ccc(CC2NCCc3cc4c(cc32)OCO4)cc1O
IUPAC name4-({2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)benzene-1,2-diol
InChIInChI=1S/C17H17NO4/c19-14-2-1-10(6-15(14)20)5-13-12-8-17-16(21-9-22-17)7-11(12)3-4-18-13/h1-2,6-8,13,18-20H,3-5,9H2
InChIKeyDKKKVRUOOKYQSH-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cc3c(cc2OC1)C(NCC3)Cc4ccccc4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lauraceae  Sassafras  Sassafras albidum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsIsoquinoline alkaloids

Molecular Properties

Total atom number39
Heavy atom number22
Bond count25
Number of carbons17
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1
Alogp2.61
Alogp26.81
Apol 45.5635
Bpol 23.0765
EccentricConnectivityIndexDescriptor 427
FmfDescriptor 0.9091
Fsp3 0.2941
FragmentComplexityDescriptor 1302.05
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1051
Xlogp 2.457
ZagrebIndex 122
TopoPSA 70.95