Basic information
- CAS
39838-92-1- Standard SMILES
COc1cc2c(cc1OC)-c1cc(C(=O)NCc3cccnc3)c(C(=O)O)n1CC2- InChIKey
KJXQCYSYTCGFRB-UHFFFAOYSA-N- Molecular formula
- C22H21N3O5
- Average molar mass
- 407.4 g/mol
- Monoisotopic mass
- 407.14812078
Names & identifiers
- Preferred name
- Pyrrolo(2,1-a)isoquinoline-3-carboxylic acid, 5,6-dihydro-8,9-dimethoxy-2-(((3-pyridinylmethyl)amino)carbonyl)-
- IUPAC
- 8,9-dimethoxy-2-(pyridin-3-ylmethylcarbamoyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
Names & synonyms
BRN 0463850Pyrrolo(2,1-a)isoquinoline-3-carboxylic acid, 5,6-dihydro-8,9-dimethoxy-2-(((3-pyridinylmethyl)amino)carbonyl)-39838-92-1DTXSID601928995-22-09-00323 (Beilstein Handbook Reference)RefChem:378215DTXCID501153908,9-Dimethoxy-2-{[(pyridin-3-yl)methyl]carbamoyl}-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylic acid
Database identifiers
- CAS
39838-92-1- PubChem CID
- 217883
- DTXSID
DTXSID60192899
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 632
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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