ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate

C21H25N5O4 — CID 10573681

IUPACethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate
SMILESC#C[C@H](CC(=O)OCC)NC(=O)Cn1cnc2ccc(N3CCNCC3)cc2c1=O
InChIInChI=1S/C21H25N5O4/c1-3-15(11-20(28)30-4-2)24-19(27)13-26-14-23-18-6-5-16(12-17(18)21(26)29)25-9-7-22-8-10-25/h1,5-6,12,14-15,22H,4,7-11,13H2,2H3,(H,24,27)/t15-/m1/s1
InChIKeyQMPHLYVNLSHQGS-OAHLLOKOSA-N
MW411.46 g/mol
LogP-0.12
Rot. Bonds7

About ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate

ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate (PubChem CID 10573681) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate
PubChem CID10573681
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate
SMILESC#C[C@H](CC(=O)OCC)NC(=O)Cn1cnc2ccc(N3CCNCC3)cc2c1=O
InChIInChI=1S/C21H25N5O4/c1-3-15(11-20(28)30-4-2)24-19(27)13-26-14-23-18-6-5-16(12-17(18)21(26)29)25-9-7-22-8-10-25/h1,5-6,12,14-15,22H,4,7-11,13H2,2H3,(H,24,27)/t15-/m1/s1
InChIKeyQMPHLYVNLSHQGS-OAHLLOKOSA-N
XLogP-0.12
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]acetate
CID 122603685
2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 122603669
tert-butyl 4-[2-[2-[[(3S)-5-ethoxy-5-oxopent-1-yn-3-yl]amino]-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazine-1-carboxylate
CID 86751218
N-[(3,4-dichlorophenyl)methyl]-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]acetamide
CID 122603807
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2S)-butan-2-yl]acetamide
CID 7488299
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
6-bromo-3-(2-oxo-2-piperazin-1-ylethyl)quinazolin-4-one
CID 62050317
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310
ethyl 3,4-dihydroxy-4-(3-piperazin-1-ylphenyl)butanoate
CID 171898198
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 42952638
N-[(2S)-1-aminopropan-2-yl]-2-(6-bromo-4-oxoquinazolin-3-yl)acetamide
CID 120507203
ethyl 2-[[2-[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinazolin-3-yl]acetyl]amino]acetate
CID 3245220

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate?
The IUPAC name of ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate (CID 10573681) is ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate is C#C[C@H](CC(=O)OCC)NC(=O)Cn1cnc2ccc(N3CCNCC3)cc2c1=O.
What is the InChIKey of ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate?
The InChIKey is QMPHLYVNLSHQGS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-3-15(11-20(28)30-4-2)24-19(27)13-26-14-23-18-6-5-16(12-17(18)21(26)29)25-9-7-22-8-10-25/h1,5-6,12,14-15,22H,4,7-11,13H2,2H3,(H,24,27)/t15-/m1/s1.
What are the key properties of ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate?
ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate has a molecular weight of 411.46 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-(4-oxo-6-piperazin-1-ylquinazolin-3-yl)acetyl]amino]pent-4-ynoate is sourced from PubChem (CID 10573681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).