Q105386929

[object Object]
Name(1r,2s,5r,6s)-2,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid
WikidataQ105386929
Mol. formulaC31H36N2O6
CAS registry number-
Mol. weight532.6285

Representations

Temporary LOTUS idLTS0170313
Name(1r,2s,5r,6s)-2,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid
Canonical SMILESCC(C)CN=C(O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C=C[C@@H](C(=O)N2CCCCC2)[C@H]1c1ccc2c(c1)OCO2
2D SMILESCC(C)CN=C(O)C1C(c2ccc3c(c2)OCO3)C=CC(C(=O)N2CCCCC2)C1c1ccc2c(c1)OCO2
IUPAC name(1R,2S,5R,6S)-2,6-bis(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid
InChIInChI=1S/C31H36N2O6/c1-19(2)16-32-30(34)29-22(20-6-10-24-26(14-20)38-17-36-24)8-9-23(31(35)33-12-4-3-5-13-33)28(29)21-7-11-25-27(15-21)39-18-37-25/h6-11,14-15,19,22-23,28-29H,3-5,12-13,16-18H2,1-2H3,(H,32,34)/t22-,23-,28-,29-/m1/s1
InChIKeyZZNJMZOPONKQDU-JQDNXDNNSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2OC1)C3C=CC(CN4CCCCC4)C(c5ccc6OCOc6c5)C3

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Piperaceae  Piper  Piper chaba 
Ref:

Chemical ontology


PathwaySuperclassClass
AlkaloidsLysine alkaloidsPiperidine alkaloids

Molecular Properties

Total atom number75
Heavy atom number39
Bond count44
Number of carbons31
Minimal number of rings6
Maximal number of rings8

Molecular Descriptors

NP-likeness score 0.96
Alogp4.55
Alogp220.71
Apol 85.5765
Bpol 51.2775
EccentricConnectivityIndexDescriptor 882
FmfDescriptor 0.7949
Fsp3 0.4839
FragmentComplexityDescriptor 4918.08
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber4474
Xlogp 4.255
ZagrebIndex 214
TopoPSA 89.82