(4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H28N4O5 — CID 163475623

IUPAC(4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOc1ccc(OC(=O)N2C[C@H](C)N(C(C)=O)c3ccc(C(=CN)/C=N/C4COC4)cc32)cc1
InChIInChI=1S/C25H28N4O5/c1-16-13-28(25(31)34-22-7-5-21(32-3)6-8-22)24-10-18(4-9-23(24)29(16)17(2)30)19(11-26)12-27-20-14-33-15-20/h4-12,16,20H,13-15,26H2,1-3H3/b19-11?,27-12+/t16-/m0/s1
InChIKeyWACRGIWHHHUSRD-VEEQVDFZSA-N
MW464.52 g/mol
LogP3.22
Rot. Bonds5

About (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 163475623) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID163475623
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name(4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOc1ccc(OC(=O)N2C[C@H](C)N(C(C)=O)c3ccc(C(=CN)/C=N/C4COC4)cc32)cc1
InChIInChI=1S/C25H28N4O5/c1-16-13-28(25(31)34-22-7-5-21(32-3)6-8-22)24-10-18(4-9-23(24)29(16)17(2)30)19(11-26)12-27-20-14-33-15-20/h4-12,16,20H,13-15,26H2,1-3H3/b19-11?,27-12+/t16-/m0/s1
InChIKeyWACRGIWHHHUSRD-VEEQVDFZSA-N
XLogP3.22
TPSA106.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Related Compounds

2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 162459764
1-[(2S)-6-[(Z)-1-amino-3-(1,1-dioxothian-4-yl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 162459783
1-[(2S)-6-[1-amino-3-(2-fluoro-2-methylpropyl)iminoprop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 162262246
propan-2-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(pyridin-2-ylmethylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 162459766
1-[(2S)-6-[(Z)-1-amino-3-[(3-methyl-1,2-oxazol-5-yl)methylimino]prop-1-en-2-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 162459801
pyridin-4-yl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080001
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
(4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123470818
N-[(3E)-5-[1-acetyl-4-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-2-methoxyhexa-1,3,5-trien-3-yl]methanesulfonamide
CID 146341265
(4-fluorophenyl) (3S)-4-acetyl-7-[1-amino-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080941
propan-2-yl 4-acetyl-7-[(3E)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methoxyhexa-1,3,5-trien-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 146340876

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 163475623) is (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is COc1ccc(OC(=O)N2C[C@H](C)N(C(C)=O)c3ccc(C(=CN)/C=N/C4COC4)cc32)cc1.
What is the InChIKey of (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is WACRGIWHHHUSRD-VEEQVDFZSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-16-13-28(25(31)34-22-7-5-21(32-3)6-8-22)24-10-18(4-9-23(24)29(16)17(2)30)19(11-26)12-27-20-14-33-15-20/h4-12,16,20H,13-15,26H2,1-3H3/b19-11?,27-12+/t16-/m0/s1.
What are the key properties of (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (3S)-4-acetyl-7-[1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 163475623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).