6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one

C38H38N6O7S — CID 170403241

About 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one

6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one (PubChem CID 170403241) has the molecular formula C38H38N6O7S and a molecular weight of 722.82 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one.

Molecular Properties

• Compound Name: 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
• PubChem CID: 170403241
• Molecular Formula: C38H38N6O7S
• Molecular Weight: 722.82 g/mol
• Exact Mass: 722.25
• IUPAC Name: 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
• SMILES: CCOc1cccc2c(=O)c(C(=O)N3CCC4(CC3)CNC(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c5c(C)cccc5C)n3)OC4)c[nH]c12
• InChI: InChI=1S/C38H38N6O7S/c1-4-50-30-13-7-12-27-33(30)39-20-28(34(27)45)36(47)44-16-14-38(15-17-44)21-40-35(46)25-10-6-11-26(18-25)52(48,49)43-37-41-29(19-31(42-37)51-22-38)32-23(2)8-5-9-24(32)3/h5-13,18-20H,4,14-17,21-22H2,1-3H3,(H,39,45)(H,40,46)(H,41,42,43)
• InChIKey: ZZKGDNKPEWGCMX-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.82
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one?

The IUPAC name of 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one (CID 170403241) is 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one.

What is the SMILES notation for 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one?

The canonical SMILES for 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one is CCOc1cccc2c(=O)c(C(=O)N3CCC4(CC3)CNC(=O)c3cccc(c3)S(=O)(=O)Nc3nc(cc(-c5c(C)cccc5C)n3)OC4)c[nH]c12.

What is the InChIKey of 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one?

The InChIKey is ZZKGDNKPEWGCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O7S/c1-4-50-30-13-7-12-27-33(30)39-20-28(34(27)45)36(47)44-16-14-38(15-17-44)21-40-35(46)25-10-6-11-26(18-25)52(48,49)43-37-41-29(19-31(42-37)51-22-38)32-23(2)8-5-9-24(32)3/h5-13,18-20H,4,14-17,21-22H2,1-3H3,(H,39,45)(H,40,46)(H,41,42,43).

What are the key properties of 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one?

6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one has a molecular weight of 722.82 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one is sourced from PubChem (CID 170403241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).