10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C31H35N3O2S — CID 143131183

About 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 143131183) has the molecular formula C31H35N3O2S and a molecular weight of 513.71 g/mol. Its IUPAC name is 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 143131183
• Molecular Formula: C31H35N3O2S
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.24
• IUPAC Name: 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: C=C/C=C(\C=C)C1(C(=O)NC2CCCCCCC2)Cn2c(cc3sccc32)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C31H35N3O2S/c1-3-13-24(4-2)31(30(36)32-25-16-11-6-5-7-12-17-25)22-33-26-18-19-37-28(26)20-27(33)29(35)34(31)21-23-14-9-8-10-15-23/h3-4,8-10,13-15,18-20,25H,1-2,5-7,11-12,16-17,21-22H2,(H,32,36)/b24-13+
• InChIKey: AKOAWXNUKKMKTL-ZMOGYAJESA-N
• XLogP: 6.63
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The IUPAC name of 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 143131183) is 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-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 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is C=C/C=C(\C=C)C1(C(=O)NC2CCCCCCC2)Cn2c(cc3sccc32)C(=O)N1Cc1ccccc1.

What is the InChIKey of 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The InChIKey is AKOAWXNUKKMKTL-ZMOGYAJESA-N. The full InChI is InChI=1S/C31H35N3O2S/c1-3-13-24(4-2)31(30(36)32-25-16-11-6-5-7-12-17-25)22-33-26-18-19-37-28(26)20-27(33)29(35)34(31)21-23-14-9-8-10-15-23/h3-4,8-10,13-15,18-20,25H,1-2,5-7,11-12,16-17,21-22H2,(H,32,36)/b24-13+.

What are the key properties of 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-9-oxo-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-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 513.71 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-benzyl-N-cyclooctyl-11-[(3E)-hexa-1,3,5-trien-3-yl]-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 143131183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).