propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C21H30N2O3 — CID 123915519

IUPACpropan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESC=CCC(CC)c1ccc2c(c1)N(C(=O)OC(C)C)CC(C)N2C(C)=O
InChIInChI=1S/C21H30N2O3/c1-7-9-17(8-2)18-10-11-19-20(12-18)22(21(25)26-14(3)4)13-15(5)23(19)16(6)24/h7,10-12,14-15,17H,1,8-9,13H2,2-6H3
InChIKeyAJGAGDBWSFZMMO-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.86
Rot. Bonds5

About propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 123915519) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID123915519
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namepropan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESC=CCC(CC)c1ccc2c(c1)N(C(=O)OC(C)C)CC(C)N2C(C)=O
InChIInChI=1S/C21H30N2O3/c1-7-9-17(8-2)18-10-11-19-20(12-18)22(21(25)26-14(3)4)13-15(5)23(19)16(6)24/h7,10-12,14-15,17H,1,8-9,13H2,2-6H3
InChIKeyAJGAGDBWSFZMMO-UHFFFAOYSA-N
XLogP4.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 123167687
propan-2-yl (3S)-4-acetyl-7-[1-amino-3-[(2-amino-2-oxoethyl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080579
propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320829
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340985
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 144846792
propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317800
propan-2-yl 4-acetyl-3-methyl-7-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 123639611
propan-2-yl (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 144846765
1-O-methyl 4-O-propan-2-yl 6-bromo-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 123540281
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146340678
propan-2-yl 4-acetyl-7-(5-aminopyrazin-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123738870
propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 146340968

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 123915519) is propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is C=CCC(CC)c1ccc2c(c1)N(C(=O)OC(C)C)CC(C)N2C(C)=O.
What is the InChIKey of propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is AJGAGDBWSFZMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-7-9-17(8-2)18-10-11-19-20(12-18)22(21(25)26-14(3)4)13-15(5)23(19)16(6)24/h7,10-12,14-15,17H,1,8-9,13H2,2-6H3.
What are the key properties of propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 123915519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).