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

C23H34N2O2 — CID 66794105

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCC2CCCC=C2C1
InChIInChI=1S/C23H34N2O2/c26-22(24-16-14-18-7-1-2-9-20(18)17-24)12-5-13-23(27)25-15-6-10-19-8-3-4-11-21(19)25/h9,11,18-19H,1-8,10,12-17H2
InChIKeyAFOKERIVCGBRLW-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.42
Rot. Bonds4

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione (PubChem CID 66794105) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione
PubChem CID66794105
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCC2CCCC=C2C1
InChIInChI=1S/C23H34N2O2/c26-22(24-16-14-18-7-1-2-9-20(18)17-24)12-5-13-23(27)25-15-6-10-19-8-3-4-11-21(19)25/h9,11,18-19H,1-8,10,12-17H2
InChIKeyAFOKERIVCGBRLW-UHFFFAOYSA-N
XLogP4.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794066
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794131
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(3-methylpiperidin-1-yl)butane-1,4-dione
CID 66794153
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 66794156
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione
CID 66794165
1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione
CID 66794168
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)hexane-1,6-dione
CID 66794251
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)propane-1,3-dione
CID 66794271
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 66794298
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione
CID 66794322
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-piperidin-1-ylpentane-1,5-dione
CID 66794341
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione
CID 66794373

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione (CID 66794105) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione is O=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCC2CCCC=C2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione?
The InChIKey is AFOKERIVCGBRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c26-22(24-16-14-18-7-1-2-9-20(18)17-24)12-5-13-23(27)25-15-6-10-19-8-3-4-11-21(19)25/h9,11,18-19H,1-8,10,12-17H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione has a molecular weight of 370.54 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).