1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione

C20H28N2O2 — CID 66794672

IUPAC1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCCC2CCCC=C21)N1CCCC2CCCC=C21
InChIInChI=1S/C20H28N2O2/c23-19(21-13-5-9-15-7-1-3-11-17(15)21)20(24)22-14-6-10-16-8-2-4-12-18(16)22/h11-12,15-16H,1-10,13-14H2
InChIKeyWBGBZUNETAWBJO-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.60
Rot. Bonds

About 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione

1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione (PubChem CID 66794672) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione
PubChem CID66794672
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCCC2CCCC=C21)N1CCCC2CCCC=C21
InChIInChI=1S/C20H28N2O2/c23-19(21-13-5-9-15-7-1-3-11-17(15)21)20(24)22-14-6-10-16-8-2-4-12-18(16)22/h11-12,15-16H,1-10,13-14H2
InChIKeyWBGBZUNETAWBJO-UHFFFAOYSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione 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 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione (CID 66794672) is 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione is O=C(C(=O)N1CCCC2CCCC=C21)N1CCCC2CCCC=C21.
What is the InChIKey of 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione?
The InChIKey is WBGBZUNETAWBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c23-19(21-13-5-9-15-7-1-3-11-17(15)21)20(24)22-14-6-10-16-8-2-4-12-18(16)22/h11-12,15-16H,1-10,13-14H2.
What are the key properties of 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione?
1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione has a molecular weight of 328.46 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 66794672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).