1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione

C23H25N3O3 — CID 154834759

IUPAC1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
SMILESCC1(C)CN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)Cc2ccccc21
InChIInChI=1S/C23H25N3O3/c1-23(2)15-25(13-16-7-3-4-8-17(16)23)21(28)11-12-22(29)26-14-20(27)24-18-9-5-6-10-19(18)26/h3-10H,11-15H2,1-2H3,(H,24,27)
InChIKeyMMOWENNSXGROFV-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.07
Rot. Bonds3

About 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione

1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione (PubChem CID 154834759) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
PubChem CID154834759
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
SMILESCC1(C)CN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)Cc2ccccc21
InChIInChI=1S/C23H25N3O3/c1-23(2)15-25(13-16-7-3-4-8-17(16)23)21(28)11-12-22(29)26-14-20(27)24-18-9-5-6-10-19(18)26/h3-10H,11-15H2,1-2H3,(H,24,27)
InChIKeyMMOWENNSXGROFV-UHFFFAOYSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one
CID 142480222
4-(6-aminohexanoyl)-1,3-dihydroquinoxalin-2-one
CID 28822275
2-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]sulfanylacetamide
CID 60734018
3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258928
2-[2-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 154868758
4-[3-(4-methylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453577
4-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 31038718
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione
CID 119519616
4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one
CID 16863999
N-[2-(methylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 119502929
1-(3-oxo-2,4-dihydroquinoxalin-1-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]butane-1,4-dione
CID 31952076
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione (CID 154834759) is 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione is CC1(C)CN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)Cc2ccccc21.
What is the InChIKey of 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
The InChIKey is MMOWENNSXGROFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23(2)15-25(13-16-7-3-4-8-17(16)23)21(28)11-12-22(29)26-14-20(27)24-18-9-5-6-10-19(18)26/h3-10H,11-15H2,1-2H3,(H,24,27).
What are the key properties of 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione?
1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione has a molecular weight of 391.47 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butane-1,4-dione is sourced from PubChem (CID 154834759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).