1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one

C26H34N4O2SSi — CID 59322521

IUPAC1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO[Si](C)(C)C(C)(C)C)c4ccccc4)c23)C1
InChIInChI=1S/C26H34N4O2SSi/c1-7-22(31)30-14-13-19-21(15-30)33-25-23(19)24(27-17-28-25)29-20(18-11-9-8-10-12-18)16-32-34(5,6)26(2,3)4/h7-12,17,20H,1,13-16H2,2-6H3,(H,27,28,29)/t20-/m1/s1
InChIKeyVRIVXSQJJNNLHW-HXUWFJFHSA-N
MW494.74 g/mol
LogP5.94
Rot. Bonds7

About 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one

1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one (PubChem CID 59322521) has the molecular formula C26H34N4O2SSi and a molecular weight of 494.74 g/mol. Its IUPAC name is 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
PubChem CID59322521
Molecular FormulaC26H34N4O2SSi
Molecular Weight494.74 g/mol
Exact Mass494.22
IUPAC Name1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO[Si](C)(C)C(C)(C)C)c4ccccc4)c23)C1
InChIInChI=1S/C26H34N4O2SSi/c1-7-22(31)30-14-13-19-21(15-30)33-25-23(19)24(27-17-28-25)29-20(18-11-9-8-10-12-18)16-32-34(5,6)26(2,3)4/h7-12,17,20H,1,13-16H2,2-6H3,(H,27,28,29)/t20-/m1/s1
InChIKeyVRIVXSQJJNNLHW-HXUWFJFHSA-N
XLogP5.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.74
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one (CID 59322521) is 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one is C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO[Si](C)(C)C(C)(C)C)c4ccccc4)c23)C1.
What is the InChIKey of 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?
The InChIKey is VRIVXSQJJNNLHW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34N4O2SSi/c1-7-22(31)30-14-13-19-21(15-30)33-25-23(19)24(27-17-28-25)29-20(18-11-9-8-10-12-18)16-32-34(5,6)26(2,3)4/h7-12,17,20H,1,13-16H2,2-6H3,(H,27,28,29)/t20-/m1/s1.
What are the key properties of 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one?
1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one has a molecular weight of 494.74 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one is sourced from PubChem (CID 59322521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).