13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one

C21H21NO5 — CID 70831135

IUPAC13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(O)c(O)cc1-2
InChIInChI=1S/C21H21NO5/c1-4-12-13-5-6-17(26-2)20(27-3)18(13)21(25)22-8-7-11-9-15(23)16(24)10-14(11)19(12)22/h5-6,9-10,23-24H,4,7-8H2,1-3H3
InChIKeyKCWVDBQEKWDVQL-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.22
Rot. Bonds3

About 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one

13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 70831135) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID70831135
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(O)c(O)cc1-2
InChIInChI=1S/C21H21NO5/c1-4-12-13-5-6-17(26-2)20(27-3)18(13)21(25)22-8-7-11-9-15(23)16(24)10-14(11)19(12)22/h5-6,9-10,23-24H,4,7-8H2,1-3H3
InChIKeyKCWVDBQEKWDVQL-UHFFFAOYSA-N
XLogP3.22
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one (CID 70831135) is 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one is CCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(O)c(O)cc1-2.
What is the InChIKey of 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is KCWVDBQEKWDVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-12-13-5-6-17(26-2)20(27-3)18(13)21(25)22-8-7-11-9-15(23)16(24)10-14(11)19(12)22/h5-6,9-10,23-24H,4,7-8H2,1-3H3.
What are the key properties of 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one?
13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 367.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-2,3-dihydroxy-9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 70831135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).