N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

C33H37N3O2S — CID 71172027

About N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide

N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (PubChem CID 71172027) has the molecular formula C33H37N3O2S and a molecular weight of 539.75 g/mol. Its IUPAC name is N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• PubChem CID: 71172027
• Molecular Formula: C33H37N3O2S
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
• SMILES: CCc1cc2c(cc3n2CC(C(=O)NC2CCCCCC2)(c2ccccc2)N(C(C)c2ccccc2)C3=O)s1
• InChI: InChI=1S/C33H37N3O2S/c1-3-27-20-28-30(39-27)21-29-31(37)36(23(2)24-14-8-6-9-15-24)33(22-35(28)29,25-16-10-7-11-17-25)32(38)34-26-18-12-4-5-13-19-26/h6-11,14-17,20-21,23,26H,3-5,12-13,18-19,22H2,1-2H3,(H,34,38)
• InChIKey: XTHKASTUDHHBMM-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide (CID 71172027) is N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-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-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide?

The canonical SMILES for N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is CCc1cc2c(cc3n2CC(C(=O)NC2CCCCCC2)(c2ccccc2)N(C(C)c2ccccc2)C3=O)s1.

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

The InChIKey is XTHKASTUDHHBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O2S/c1-3-27-20-28-30(39-27)21-29-31(37)36(23(2)24-14-8-6-9-15-24)33(22-35(28)29,25-16-10-7-11-17-25)32(38)34-26-18-12-4-5-13-19-26/h6-11,14-17,20-21,23,26H,3-5,12-13,18-19,22H2,1-2H3,(H,34,38).

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

N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide has a molecular weight of 539.75 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-4-ethyl-9-oxo-11-phenyl-10-(1-phenylethyl)-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide is sourced from PubChem (CID 71172027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).