(10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate

C24H23NO4S — CID 58033304

IUPAC(10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
SMILESCOc1ccc2c(c1OS(=O)(=O)c1ccccc1)CN1CCc3ccccc3C1C2
InChIInChI=1S/C24H23NO4S/c1-28-23-12-11-18-15-22-20-10-6-5-7-17(20)13-14-25(22)16-21(18)24(23)29-30(26,27)19-8-3-2-4-9-19/h2-12,22H,13-16H2,1H3
InChIKeyOXJVPZBUTZKUOP-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.12
Rot. Bonds4

About (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate

(10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate (PubChem CID 58033304) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate.

Molecular Properties

Compound Name(10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
PubChem CID58033304
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name(10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate
SMILESCOc1ccc2c(c1OS(=O)(=O)c1ccccc1)CN1CCc3ccccc3C1C2
InChIInChI=1S/C24H23NO4S/c1-28-23-12-11-18-15-22-20-10-6-5-7-17(20)13-14-25(22)16-21(18)24(23)29-30(26,27)19-8-3-2-4-9-19/h2-12,22H,13-16H2,1H3
InChIKeyOXJVPZBUTZKUOP-UHFFFAOYSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate 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 (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
The IUPAC name of (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate (CID 58033304) is (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate.
What is the SMILES notation for (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
The canonical SMILES for (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate is COc1ccc2c(c1OS(=O)(=O)c1ccccc1)CN1CCc3ccccc3C1C2.
What is the InChIKey of (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
The InChIKey is OXJVPZBUTZKUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-28-23-12-11-18-15-22-20-10-6-5-7-17(20)13-14-25(22)16-21(18)24(23)29-30(26,27)19-8-3-2-4-9-19/h2-12,22H,13-16H2,1H3.
What are the key properties of (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate?
(10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate has a molecular weight of 421.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfonate is sourced from PubChem (CID 58033304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).