[4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C46H58N6O8S2Si — CID 169287646

About [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 169287646) has the molecular formula C46H58N6O8S2Si and a molecular weight of 915.22 g/mol. Its IUPAC name is [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 169287646
• Molecular Formula: C46H58N6O8S2Si
• Molecular Weight: 915.22 g/mol
• Exact Mass: 914.35
• IUPAC Name: [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: CN(CCCn1nnc2cc(CNC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(O)c4[nH]c(=O)ccc34)c3c(c21)OCCO3)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
• InChI: InChI=1S/C46H58N6O8S2Si/c1-45(2,3)63(5,6)60-36(32-16-18-35(53)40-33(32)17-19-39(54)48-40)28-47-27-29-26-34-41(43-42(29)57-22-23-58-43)52(50-49-34)21-9-20-51(4)30-12-14-31(15-13-30)59-44(55)46(56,37-10-7-24-61-37)38-11-8-25-62-38/h7-8,10-11,16-19,24-26,30-31,36,47,53,56H,9,12-15,20-23,27-28H2,1-6H3,(H,48,54)/t30?,31?,36-/m0/s1
• InChIKey: BKHDVVDGUNTQPP-PMQZHFHSSA-N
• XLogP: 7.84
• TPSA: 173.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.22
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 169287646) is [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCn1nnc2cc(CNC[C@H](O[Si](C)(C)C(C)(C)C)c3ccc(O)c4[nH]c(=O)ccc34)c3c(c21)OCCO3)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1.

What is the InChIKey of [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is BKHDVVDGUNTQPP-PMQZHFHSSA-N. The full InChI is InChI=1S/C46H58N6O8S2Si/c1-45(2,3)63(5,6)60-36(32-16-18-35(53)40-33(32)17-19-39(54)48-40)28-47-27-29-26-34-41(43-42(29)57-22-23-58-43)52(50-49-34)21-9-20-51(4)30-12-14-31(15-13-30)59-44(55)46(56,37-10-7-24-61-37)38-11-8-25-62-38/h7-8,10-11,16-19,24-26,30-31,36,47,53,56H,9,12-15,20-23,27-28H2,1-6H3,(H,48,54)/t30?,31?,36-/m0/s1.

What are the key properties of [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 915.22 g/mol, XLogP of 7.84, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 169287646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).