[4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate

C23H24N4O3S — CID 91477305

IUPAC[4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate
SMILESCC(=O)OCC=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C)c4ccccc4)c23)C1
InChIInChI=1S/C23H24N4O3S/c1-15(17-7-4-3-5-8-17)26-22-21-18-10-11-27(20(29)9-6-12-30-16(2)28)13-19(18)31-23(21)25-14-24-22/h3-9,14-15H,10-13H2,1-2H3,(H,24,25,26)/t15-/m1/s1
InChIKeyZZXAAEJRBXUQGY-OAHLLOKOSA-N
MW436.54 g/mol
LogP3.87
Rot. Bonds6

About [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate

[4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate (PubChem CID 91477305) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate.

Molecular Properties

Compound Name[4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate
PubChem CID91477305
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name[4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate
SMILESCC(=O)OCC=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C)c4ccccc4)c23)C1
InChIInChI=1S/C23H24N4O3S/c1-15(17-7-4-3-5-8-17)26-22-21-18-10-11-27(20(29)9-6-12-30-16(2)28)13-19(18)31-23(21)25-14-24-22/h3-9,14-15H,10-13H2,1-2H3,(H,24,25,26)/t15-/m1/s1
InChIKeyZZXAAEJRBXUQGY-OAHLLOKOSA-N
XLogP3.87
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate?
The IUPAC name of [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate (CID 91477305) is [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate.
What is the SMILES notation for [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate?
The canonical SMILES for [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate is CC(=O)OCC=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C)c4ccccc4)c23)C1.
What is the InChIKey of [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate?
The InChIKey is ZZXAAEJRBXUQGY-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-15(17-7-4-3-5-8-17)26-22-21-18-10-11-27(20(29)9-6-12-30-16(2)28)13-19(18)31-23(21)25-14-24-22/h3-9,14-15H,10-13H2,1-2H3,(H,24,25,26)/t15-/m1/s1.
What are the key properties of [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate?
[4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate has a molecular weight of 436.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate is sourced from PubChem (CID 91477305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).