[4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C41H45N5O9S2 — CID 123421108

About [4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 123421108) has the molecular formula C41H45N5O9S2 and a molecular weight of 815.97 g/mol. Its IUPAC name is [4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 123421108
• Molecular Formula: C41H45N5O9S2
• Molecular Weight: 815.97 g/mol
• Exact Mass: 815.27
• IUPAC Name: [4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: COc1cc(NC(=O)OCCN(C)C2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(C#N)cc1CNCC(CO)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C41H45N5O9S2/c1-46(28-7-9-29(10-8-28)55-39(50)41(52,35-5-3-17-56-35)36-6-4-18-57-36)15-16-54-40(51)44-32-20-34(53-2)26(19-25(32)21-42)22-43-23-27(24-47)30-11-13-33(48)38-31(30)12-14-37(49)45-38/h3-6,11-14,17-20,27-29,43,47-48,52H,7-10,15-16,22-24H2,1-2H3,(H,44,51)(H,45,49)
• InChIKey: OPQVKSXVZLZLMW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 206.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	815.97
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 123421108) is [4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is COc1cc(NC(=O)OCCN(C)C2CCC(OC(=O)C(O)(c3cccs3)c3cccs3)CC2)c(C#N)cc1CNCC(CO)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is OPQVKSXVZLZLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N5O9S2/c1-46(28-7-9-29(10-8-28)55-39(50)41(52,35-5-3-17-56-35)36-6-4-18-57-36)15-16-54-40(51)44-32-20-34(53-2)26(19-25(32)21-42)22-43-23-27(24-47)30-11-13-33(48)38-31(30)12-14-37(49)45-38/h3-6,11-14,17-20,27-29,43,47-48,52H,7-10,15-16,22-24H2,1-2H3,(H,44,51)(H,45,49).

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

[4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 815.97 g/mol, XLogP of 5.37, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-cyano-4-[[[3-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)propyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]ethyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 123421108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).