7,8-Dehydrorutaecarpine
Basic information
- CAS
55786-24-8- Standard SMILES
O=c1c2ccccc2nc2c3[nH]c4ccccc4c3ccn12- InChIKey
KLONOPPMRIDVGM-UHFFFAOYSA-N- Molecular formula
- C18H11N3O
- Average molar mass
- 285.3 g/mol
- Monoisotopic mass
- 285.09021198
Overview
7,8-Dehydrorutaecarpine has been reported in Phellodendron amurense with data available.
Names & identifiers
- Preferred name
- 7,8-Dehydrorutaecarpine
- IUPAC
- 3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15,17,19-nonaen-14-one
- English name
- 7,8-Dehydrorutaecarpine
- Molecular formula
- C18H11N3O
- Molecular weight
- 285.3
Names & synonyms
7,8-Dehydrorutaecarpine55786-24-8DTXSID402043483,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15,17,19-nonaen-14-oneIndolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(13H)-oneIndolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one3,13,21-triazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,11,15,17,19-nonaen-14-oneRefChem:105554DTXCID401268397,8-DehydrorutecarpineCHEMBL413956CHEMBL4098122
Show more names
7，8-dehyrorutaecarpine
SCHEMBL11045540SCHEMBL23226026BDBM5013104413H-Indolo[2'',3'':3,4]pyrido[2,1-b]quinazolin-5-one
Database identifiers
- CAS
55786-24-8- PubChem CID
- 148756
- DTXSID
DTXSID40204348- ChEMBL
CHEMBL4098122、CHEMBL413956- Nikkaji
- J794.935I
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 48.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 555
Physicochemical properties
- Melting point
- 279.5 · 279.5-280.5 °C(Solv: 1,2-dichloroethane (107-06-2))
- Boiling point
- 560.7 · 560.7±60.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 15.76 · 15.76±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…