17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

C38H37N5O5S — CID 4829885

About 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one

17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (PubChem CID 4829885) has the molecular formula C38H37N5O5S and a molecular weight of 675.81 g/mol. Its IUPAC name is 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

Molecular Properties

• Compound Name: 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
• PubChem CID: 4829885
• Molecular Formula: C38H37N5O5S
• Molecular Weight: 675.81 g/mol
• Exact Mass: 675.25
• IUPAC Name: 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
• SMILES: CCOc1ccc(C2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1OCC
• InChI: InChI=1S/C38H37N5O5S/c1-6-47-32-21-14-26(22-33(32)48-7-2)35-34-24(5)41-43(36(34)40-37-38(44)39-30-10-8-9-11-31(30)42(35)37)27-15-19-29(20-16-27)49(45,46)28-17-12-25(13-18-28)23(3)4/h8-23,35H,6-7H2,1-5H3,(H,39,44)
• InChIKey: VZUFBBRDNDKWAI-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 115.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.81
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The IUPAC name of 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one (CID 4829885) is 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one.

What is the SMILES notation for 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The canonical SMILES for 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is CCOc1ccc(C2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1OCC.

What is the InChIKey of 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

The InChIKey is VZUFBBRDNDKWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O5S/c1-6-47-32-21-14-26(22-33(32)48-7-2)35-34-24(5)41-43(36(34)40-37-38(44)39-30-10-8-9-11-31(30)42(35)37)27-15-19-29(20-16-27)49(45,46)28-17-12-25(13-18-28)23(3)4/h8-23,35H,6-7H2,1-5H3,(H,39,44).

What are the key properties of 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one?

17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one has a molecular weight of 675.81 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one is sourced from PubChem (CID 4829885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).