19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

C36H45N5O5S — CID 57404066

About 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (PubChem CID 57404066) has the molecular formula C36H45N5O5S and a molecular weight of 659.85 g/mol. Its IUPAC name is 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

Molecular Properties

• Compound Name: 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
• PubChem CID: 57404066
• Molecular Formula: C36H45N5O5S
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.31
• IUPAC Name: 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
• SMILES: COc1ccc2c(c1)C1CC1(C(=O)N1CC3CCC1CN3C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)41-21-36(35(43)40-20-24-11-12-25(40)19-39(24)3)18-30(36)29-17-26(46-4)13-15-27(29)33(41)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)
• InChIKey: KVAZYEIJQHGHMZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The IUPAC name of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (CID 57404066) is 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

What is the SMILES notation for 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The canonical SMILES for 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is COc1ccc2c(c1)C1CC1(C(=O)N1CC3CCC1CN3C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The InChIKey is KVAZYEIJQHGHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)41-21-36(35(43)40-20-24-11-12-25(40)19-39(24)3)18-30(36)29-17-26(46-4)13-15-27(29)33(41)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42).

What are the key properties of 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 659.85 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-10-(5-methyl-2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 57404066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).