[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate

C30H31N3O4 — CID 55307216

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C30H31N3O4/c1-22(29(35)32(2)21-24-13-7-4-8-14-24)37-28(34)18-17-26-30(36)33(20-19-23-11-5-3-6-12-23)27-16-10-9-15-25(27)31-26/h3-16,22H,17-21H2,1-2H3
InChIKeyRATVKWKJUMRPLW-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.16
Rot. Bonds10

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate (PubChem CID 55307216) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
PubChem CID55307216
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C30H31N3O4/c1-22(29(35)32(2)21-24-13-7-4-8-14-24)37-28(34)18-17-26-30(36)33(20-19-23-11-5-3-6-12-23)27-16-10-9-15-25(27)31-26/h3-16,22H,17-21H2,1-2H3
InChIKeyRATVKWKJUMRPLW-UHFFFAOYSA-N
XLogP4.16
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate (CID 55307216) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate is CC(OC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?
The InChIKey is RATVKWKJUMRPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-22(29(35)32(2)21-24-13-7-4-8-14-24)37-28(34)18-17-26-30(36)33(20-19-23-11-5-3-6-12-23)27-16-10-9-15-25(27)31-26/h3-16,22H,17-21H2,1-2H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate has a molecular weight of 497.60 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate is sourced from PubChem (CID 55307216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).