ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate

C22H21NO5 — CID 102396970

IUPACethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate
SMILESCCOC(=O)C12Cc3ccccc3C(=O)N1C=Cc1cc(OC)c(OC)cc12
InChIInChI=1S/C22H21NO5/c1-4-28-21(25)22-13-15-7-5-6-8-16(15)20(24)23(22)10-9-14-11-18(26-2)19(27-3)12-17(14)22/h5-12H,4,13H2,1-3H3
InChIKeyAZQLLTGTJDMBDW-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.14
Rot. Bonds4

About ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate

ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate (PubChem CID 102396970) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate
PubChem CID102396970
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Nameethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate
SMILESCCOC(=O)C12Cc3ccccc3C(=O)N1C=Cc1cc(OC)c(OC)cc12
InChIInChI=1S/C22H21NO5/c1-4-28-21(25)22-13-15-7-5-6-8-16(15)20(24)23(22)10-9-14-11-18(26-2)19(27-3)12-17(14)22/h5-12H,4,13H2,1-3H3
InChIKeyAZQLLTGTJDMBDW-UHFFFAOYSA-N
XLogP3.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate?
The IUPAC name of ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate (CID 102396970) is ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate.
What is the SMILES notation for ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate?
The canonical SMILES for ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate is CCOC(=O)C12Cc3ccccc3C(=O)N1C=Cc1cc(OC)c(OC)cc12.
What is the InChIKey of ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate?
The InChIKey is AZQLLTGTJDMBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-4-28-21(25)22-13-15-7-5-6-8-16(15)20(24)23(22)10-9-14-11-18(26-2)19(27-3)12-17(14)22/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate?
ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethoxy-8-oxo-13H-isoquinolino[2,1-b]isoquinoline-13a-carboxylate is sourced from PubChem (CID 102396970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).