propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H32N4O3 — CID 118320829

IUPACpropan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C(CN)CNc3ccccc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H32N4O3/c1-16(2)31-24(30)27-15-17(3)28(18(4)29)22-11-10-19(12-23(22)27)20(13-25)14-26-21-8-6-5-7-9-21/h5-12,16-17,20,26H,13-15,25H2,1-4H3/t17-,20?/m0/s1
InChIKeyWPSRPISLRDPUEE-DIMJTDRSSA-N
MW424.55 g/mol
LogP3.95
Rot. Bonds6

About propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118320829) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118320829
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(C(CN)CNc3ccccc3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H32N4O3/c1-16(2)31-24(30)27-15-17(3)28(18(4)29)22-11-10-19(12-23(22)27)20(13-25)14-26-21-8-6-5-7-9-21/h5-12,16-17,20,26H,13-15,25H2,1-4H3/t17-,20?/m0/s1
InChIKeyWPSRPISLRDPUEE-DIMJTDRSSA-N
XLogP3.95
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123915519
(3S)-4-acetyl-7-[1-amino-3-(2-hydroxyethylamino)propan-2-yl]-N,3-dimethyl-N-phenyl-2,3-dihydroquinoxaline-1-carboxamide
CID 118321110
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
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 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-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 146340968
1-[(2S)-6-[1-amino-3-[(2-amino-4-hydroxypentyl)amino]propan-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 122532017
propan-2-yl 4-acetyl-7-(5-aminopyrazin-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123738870
(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-amino-3-(2-cyanoethylamino)propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 122531986
propan-2-yl (3S)-4-acetyl-7-[4-(2-aminoethylsulfonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317800

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118320829) is propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(C(CN)CNc3ccccc3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is WPSRPISLRDPUEE-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-16(2)31-24(30)27-15-17(3)28(18(4)29)22-11-10-19(12-23(22)27)20(13-25)14-26-21-8-6-5-7-9-21/h5-12,16-17,20,26H,13-15,25H2,1-4H3/t17-,20?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-(1-amino-3-anilinopropan-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118320829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).