[4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C41H46N4O7S2 — CID 71558873

About [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 71558873) has the molecular formula C41H46N4O7S2 and a molecular weight of 770.97 g/mol. Its IUPAC name is [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 71558873
• Molecular Formula: C41H46N4O7S2
• Molecular Weight: 770.97 g/mol
• Exact Mass: 770.28
• IUPAC Name: [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: C=C1C=Cc2c([C@@H](O)CNCCc3ccc4c(c3)oc(=O)n4CCCN(C)C3CCC(OC(=O)C(O)(c4cccs4)c4cccs4)CC3)ccc(O)c2N1
• InChI: InChI=1S/C41H46N4O7S2/c1-26-8-14-31-30(15-17-33(46)38(31)43-26)34(47)25-42-19-18-27-9-16-32-35(24-27)52-40(49)45(32)21-5-20-44(2)28-10-12-29(13-11-28)51-39(48)41(50,36-6-3-22-53-36)37-7-4-23-54-37/h3-4,6-9,14-17,22-24,28-29,34,42-43,46-47,50H,1,5,10-13,18-21,25H2,2H3/t28?,29?,34-/m0/s1
• InChIKey: ODVZXPBCQVDKKY-HTPHQJRUSA-N
• XLogP: 6.35
• TPSA: 149.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.97
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 71558873) is [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is C=C1C=Cc2c([C@@H](O)CNCCc3ccc4c(c3)oc(=O)n4CCCN(C)C3CCC(OC(=O)C(O)(c4cccs4)c4cccs4)CC3)ccc(O)c2N1.

What is the InChIKey of [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is ODVZXPBCQVDKKY-HTPHQJRUSA-N. The full InChI is InChI=1S/C41H46N4O7S2/c1-26-8-14-31-30(15-17-33(46)38(31)43-26)34(47)25-42-19-18-27-9-16-32-35(24-27)52-40(49)45(32)21-5-20-44(2)28-10-12-29(13-11-28)51-39(48)41(50,36-6-3-22-53-36)37-7-4-23-54-37/h3-4,6-9,14-17,22-24,28-29,34,42-43,46-47,50H,1,5,10-13,18-21,25H2,2H3/t28?,29?,34-/m0/s1.

What are the key properties of [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 770.97 g/mol, XLogP of 6.35, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[6-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-methylidene-1H-quinolin-5-yl)ethyl]amino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 71558873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).