methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate

C23H26N6O4 — CID 95053124

IUPACmethyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C23H26N6O4/c1-16(22(31)33-2)25-23(32)28-13-11-27(12-14-28)20-21(30)29(15-17-7-4-3-5-8-17)19-18(26-20)9-6-10-24-19/h3-10,16H,11-15H2,1-2H3,(H,25,32)/t16-/m0/s1
InChIKeyYXOAFEIRCOKXHM-INIZCTEOSA-N
MW450.50 g/mol
LogP1.23
Rot. Bonds5

About methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate

methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate (PubChem CID 95053124) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate
PubChem CID95053124
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Namemethyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1
InChIInChI=1S/C23H26N6O4/c1-16(22(31)33-2)25-23(32)28-13-11-27(12-14-28)20-21(30)29(15-17-7-4-3-5-8-17)19-18(26-20)9-6-10-24-19/h3-10,16H,11-15H2,1-2H3,(H,25,32)/t16-/m0/s1
InChIKeyYXOAFEIRCOKXHM-INIZCTEOSA-N
XLogP1.23
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate (CID 95053124) is methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)N1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1.
What is the InChIKey of methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate?
The InChIKey is YXOAFEIRCOKXHM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-16(22(31)33-2)25-23(32)28-13-11-27(12-14-28)20-21(30)29(15-17-7-4-3-5-8-17)19-18(26-20)9-6-10-24-19/h3-10,16H,11-15H2,1-2H3,(H,25,32)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate?
methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate has a molecular weight of 450.50 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 95053124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).