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COCONUT Compound

NSC654293

CNP0331834.0 · C28H24N2O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameNSC654293
IUPAC Name1-methoxy-4-[(1-methoxy-9~{H}-carbazol-3-yl)methyl]-3-methyl-9~{H}-carbazole
COCONUT IDCNP0331834.0
InChIKeyDOOBXUMQHNVKJS-UHFFFAOYSA-N
InChIInChI=1S/C28H24N2O2/c1-16-12-24(31-2)28-26(19-9-5-7-11-23(19)30-28)20(16)13-17-14-21-18-8-4-6-10-22(18)29-27(21)25(15-17)32-3/h4-12,14-15,29-30H,13H2,1-3H3
SMILESCOC1=CC(CC2=C(C)C=C(OC)C3=C2C2=CC=CC=C2N3)=CC2=C1NC1=CC=CC=C12

Properties

Molecular FormulaC28H24N2O2
Molecular Weight420.51
Exact Mass420.18378
Log P (ALogP)6.87
TPSA50.04
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds4
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.33
NP-likeness0.46

Classification

NP PathwayAlkaloids
NP SuperclassTryptophan alkaloids
NP ClassCarbazole alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassIndoles and derivatives
Chemical SubclassCarbazoles

Reported in GR-MAPs Plants

Murraya koenigii as “Murraya koenigii” in COCONUT

References (9)

  1. 10.1021/ACS.JNATPROD.5B00527
  2. 10.1021/NP000020E
  3. 10.1021/acs.jnatprod.5b00527
  4. 10.1021/np000020e
  5. 10.1248/CPB.36.2377
  6. 10.1248/CPB.38.1143
  7. 10.1248/CPB.39.1668
  8. 10.1248/CPB.40.230
  9. 10.1248/CPB.41.2096

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.