N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C26H38N4O2S — CID 22514788

About N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514788) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514788
• Molecular Formula: C26H38N4O2S
• Molecular Weight: 470.68 g/mol
• Exact Mass: 470.27
• IUPAC Name: N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCC2)N(CCCN2CCCC2)C3=O)s1
• InChI: InChI=1S/C26H38N4O2S/c1-3-20-16-21-23(33-20)17-22-24(31)30(15-9-14-28-12-7-8-13-28)26(2,18-29(21)22)25(32)27-19-10-5-4-6-11-19/h16-17,19H,3-15,18H2,1-2H3,(H,27,32)
• InChIKey: WBBRMZXGEVFNKP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514788) is N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-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-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1cc2c(cc3n2CC(C)(C(=O)NC2CCCCC2)N(CCCN2CCCC2)C3=O)s1.

What is the InChIKey of N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is WBBRMZXGEVFNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2S/c1-3-20-16-21-23(33-20)17-22-24(31)30(15-9-14-28-12-7-8-13-28)26(2,18-29(21)22)25(32)27-19-10-5-4-6-11-19/h16-17,19H,3-15,18H2,1-2H3,(H,27,32).

What are the key properties of N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 470.68 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-ethyl-11-methyl-9-oxo-10-(3-pyrrolidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 22514788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).