propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate

C25H37N3O4 — CID 123167687

IUPACpropan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESC=CCC(CN(C)CC(=O)CC)c1ccc2c(c1)N(C(=O)OC(C)C)CC(C)N2C(C)=O
InChIInChI=1S/C25H37N3O4/c1-8-10-21(15-26(7)16-22(30)9-2)20-11-12-23-24(13-20)27(25(31)32-17(3)4)14-18(5)28(23)19(6)29/h8,11-13,17-18,21H,1,9-10,14-16H2,2-7H3
InChIKeyAGRVBQAPBQPFRH-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.36
Rot. Bonds9

About propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 123167687) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID123167687
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Namepropan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESC=CCC(CN(C)CC(=O)CC)c1ccc2c(c1)N(C(=O)OC(C)C)CC(C)N2C(C)=O
InChIInChI=1S/C25H37N3O4/c1-8-10-21(15-26(7)16-22(30)9-2)20-11-12-23-24(13-20)27(25(31)32-17(3)4)14-18(5)28(23)19(6)29/h8,11-13,17-18,21H,1,9-10,14-16H2,2-7H3
InChIKeyAGRVBQAPBQPFRH-UHFFFAOYSA-N
XLogP4.36
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 123915519
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-(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-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-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 160978888
propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320858
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
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118320934
propan-2-yl 4-acetyl-7-[4-(dimethylsulfamoyl)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123796013
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)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320838

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of 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) is propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate is C=CCC(CN(C)CC(=O)CC)c1ccc2c(c1)N(C(=O)OC(C)C)CC(C)N2C(C)=O.
What is the InChIKey of propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is AGRVBQAPBQPFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-8-10-21(15-26(7)16-22(30)9-2)20-11-12-23-24(13-20)27(25(31)32-17(3)4)14-18(5)28(23)19(6)29/h8,11-13,17-18,21H,1,9-10,14-16H2,2-7H3.
What are the key properties of propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 123167687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).