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]-4-(dimethylamino)but-2-en-1-one

C29H41N5O2SSi — CID 91307674

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]-4-(dimethylamino)but-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]-4-(dimethylamino)but-2-en-1-one (PubChem CID 91307674) has the molecular formula C29H41N5O2SSi and a molecular weight of 551.83 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]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: 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]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 91307674
• Molecular Formula: C29H41N5O2SSi
• Molecular Weight: 551.83 g/mol
• Exact Mass: 551.28
• IUPAC Name: 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]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)CC=CC(=O)N1CCc2c(sc3ncnc(N[C@H](CO[Si](C)(C)C(C)(C)C)c4ccccc4)c23)C1
• InChI: InChI=1S/C29H41N5O2SSi/c1-29(2,3)38(6,7)36-19-23(21-12-9-8-10-13-21)32-27-26-22-15-17-34(25(35)14-11-16-33(4)5)18-24(22)37-28(26)31-20-30-27/h8-14,20,23H,15-19H2,1-7H3,(H,30,31,32)/t23-/m1/s1
• InChIKey: NNFVKNXCRYDQQQ-HSZRJFAPSA-N
• XLogP: 5.87
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.83
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]-4-(dimethylamino)but-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]-4-(dimethylamino)but-2-en-1-one (CID 91307674) 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]-4-(dimethylamino)but-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]-4-(dimethylamino)but-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]-4-(dimethylamino)but-2-en-1-one is CN(C)CC=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]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is NNFVKNXCRYDQQQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H41N5O2SSi/c1-29(2,3)38(6,7)36-19-23(21-12-9-8-10-13-21)32-27-26-22-15-17-34(25(35)14-11-16-33(4)5)18-24(22)37-28(26)31-20-30-27/h8-14,20,23H,15-19H2,1-7H3,(H,30,31,32)/t23-/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]-4-(dimethylamino)but-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]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 551.83 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 91307674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).