[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C39H42N6O8S2 — CID 169287596

About [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 169287596) has the molecular formula C39H42N6O8S2 and a molecular weight of 786.93 g/mol. Its IUPAC name is [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 169287596
• Molecular Formula: C39H42N6O8S2
• Molecular Weight: 786.93 g/mol
• Exact Mass: 786.25
• IUPAC Name: [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c3c(c21)OCO3)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
• InChI: InChI=1S/C39H42N6O8S2/c1-44(24-7-9-25(10-8-24)53-38(49)39(50,31-5-2-17-54-31)32-6-3-18-55-32)15-4-16-45-35-28(42-43-45)19-23(36-37(35)52-22-51-36)20-40-21-30(47)26-11-13-29(46)34-27(26)12-14-33(48)41-34/h2-3,5-6,11-14,17-19,24-25,30,40,46-47,50H,4,7-10,15-16,20-22H2,1H3,(H,41,48)/t24?,25?,30-/m0/s1
• InChIKey: ZYYNDNILFMUVTL-KBSXYSMTSA-N
• XLogP: 4.77
• TPSA: 184.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.93
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 169287596) is [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-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-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c3c(c21)OCO3)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1.

What is the InChIKey of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is ZYYNDNILFMUVTL-KBSXYSMTSA-N. The full InChI is InChI=1S/C39H42N6O8S2/c1-44(24-7-9-25(10-8-24)53-38(49)39(50,31-5-2-17-54-31)32-6-3-18-55-32)15-4-16-45-35-28(42-43-45)19-23(36-37(35)52-22-51-36)20-40-21-30(47)26-11-13-29(46)34-27(26)12-14-33(48)41-34/h2-3,5-6,11-14,17-19,24-25,30,40,46-47,50H,4,7-10,15-16,20-22H2,1H3,(H,41,48)/t24?,25?,30-/m0/s1.

What are the key properties of [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 786.93 g/mol, XLogP of 4.77, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-[1,3]dioxolo[4,5-g]benzotriazol-1-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 169287596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).