1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione

C20H20N2O2 — CID 583470

IUPAC1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIInChI=1S/C20H20N2O2/c23-19(21-11-9-15-5-1-3-7-17(15)13-21)20(24)22-12-10-16-6-2-4-8-18(16)14-22/h1-8H,9-14H2
InChIKeyHLJHHBVNRGDMLW-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.16
Rot. Bonds

About 1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione

1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione (PubChem CID 583470) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
PubChem CID583470
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1
InChIInChI=1S/C20H20N2O2/c23-19(21-11-9-15-5-1-3-7-17(15)13-21)20(24)22-12-10-16-6-2-4-8-18(16)14-22/h1-8H,9-14H2
InChIKeyHLJHHBVNRGDMLW-UHFFFAOYSA-N
XLogP2.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione (CID 583470) is 1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione is O=C(C(=O)N1CCc2ccccc2C1)N1CCc2ccccc2C1.
What is the InChIKey of 1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The InChIKey is HLJHHBVNRGDMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-19(21-11-9-15-5-1-3-7-17(15)13-21)20(24)22-12-10-16-6-2-4-8-18(16)14-22/h1-8H,9-14H2.
What are the key properties of 1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione has a molecular weight of 320.39 g/mol, XLogP of 2.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 583470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).