Q105007145

[object Object]
Name4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]phenol
WikidataQ105007145
Mol. formulaC18H17NO3
CAS registry number-
Mol. weight295.3332

Representations

Temporary LOTUS idLTS0182425
Name4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]phenol
Canonical SMILESCOc1cc2ccnc(Cc3ccc(O)cc3)c2cc1OC
2D SMILESCOc1cc2ccnc(Cc3ccc(O)cc3)c2cc1OC
IUPAC name4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]phenol
InChIInChI=1S/C18H17NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-8,10-11,20H,9H2,1-2H3
InChIKeyGEFVYAVAFUTMCF-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkn1ccc2ccccc2c1Cc3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lauraceae  Cryptocarya  Cryptocarya chinensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lauraceae  Cinnamomum  Cinnamomum philippinense Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsIsoquinoline alkaloids

Molecular Properties

Total atom number39
Heavy atom number22
Bond count24
Number of carbons18
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp3.27
Alogp210.69
Apol 46.5215
Bpol 23.7365
EccentricConnectivityIndexDescriptor 426
FmfDescriptor 0.7727
Fsp3 0.1667
FragmentComplexityDescriptor 1219.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1069
Xlogp 3.036
ZagrebIndex 114
TopoPSA 51.58