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

C27H40N4O2S — CID 22514706

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

N-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 22514706) has the molecular formula C27H40N4O2S and a molecular weight of 484.71 g/mol. Its IUPAC name is N-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-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-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 22514706
• Molecular Formula: C27H40N4O2S
• Molecular Weight: 484.71 g/mol
• Exact Mass: 484.29
• IUPAC Name: N-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CC1(C(=O)NC2CCCCCCC2)Cn2c(cc3sccc32)C(=O)N1CCCN1CCCCC1
• InChI: InChI=1S/C27H40N4O2S/c1-27(26(33)28-21-11-6-3-2-4-7-12-21)20-30-22-13-18-34-24(22)19-23(30)25(32)31(27)17-10-16-29-14-8-5-9-15-29/h13,18-19,21H,2-12,14-17,20H2,1H3,(H,28,33)
• InChIKey: DTOTYRHIVLIUIT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.71
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-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-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 22514706) is N-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-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-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-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-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-1-ylpropyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CC1(C(=O)NC2CCCCCCC2)Cn2c(cc3sccc32)C(=O)N1CCCN1CCCCC1.

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

The InChIKey is DTOTYRHIVLIUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2S/c1-27(26(33)28-21-11-6-3-2-4-7-12-21)20-30-22-13-18-34-24(22)19-23(30)25(32)31(27)17-10-16-29-14-8-5-9-15-29/h13,18-19,21H,2-12,14-17,20H2,1H3,(H,28,33).

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

N-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-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 484.71 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-11-methyl-9-oxo-10-(3-piperidin-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 22514706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).