N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C26H31N3O4S — CID 50756230

About N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 50756230) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 50756230
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: COc1ccc(OC)c(CCN2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCCC2)c1
• InChI: InChI=1S/C26H31N3O4S/c1-26(25(31)27-18-6-4-5-7-18)16-28-20-11-13-34-23(20)15-21(28)24(30)29(26)12-10-17-14-19(32-2)8-9-22(17)33-3/h8-9,11,13-15,18H,4-7,10,12,16H2,1-3H3,(H,27,31)
• InChIKey: AQKRWEKMSPYVED-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 50756230) is N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

What is the SMILES notation for N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is COc1ccc(OC)c(CCN2C(=O)c3cc4sccc4n3CC2(C)C(=O)NC2CCCC2)c1.

What is the InChIKey of N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is AQKRWEKMSPYVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-26(25(31)27-18-6-4-5-7-18)16-28-20-11-13-34-23(20)15-21(28)24(30)29(26)12-10-17-14-19(32-2)8-9-22(17)33-3/h8-9,11,13-15,18H,4-7,10,12,16H2,1-3H3,(H,27,31).

What are the key properties of N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-10-[2-(2,5-dimethoxyphenyl)ethyl]-11-methyl-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 50756230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).