19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide

C40H54N6O5S — CID 145475010

About 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide

19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide (PubChem CID 145475010) has the molecular formula C40H54N6O5S and a molecular weight of 730.98 g/mol. Its IUPAC name is 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide.

Molecular Properties

• Compound Name: 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide
• PubChem CID: 145475010
• Molecular Formula: C40H54N6O5S
• Molecular Weight: 730.98 g/mol
• Exact Mass: 730.39
• IUPAC Name: 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide
• SMILES: CCN(CC)CCN1CCCN(C(=O)C23C=C2c2cc(OC)ccc2-c2c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)N(C)C)cc4n2C3)CC1
• InChI: InChI=1S/C40H54N6O5S/c1-6-43(7-2)20-21-44-18-11-19-45(23-22-44)39(48)40-26-34(40)33-25-30(51-5)15-17-31(33)37-36(28-12-9-8-10-13-28)32-16-14-29(24-35(32)46(37)27-40)38(47)41-52(49,50)42(3)4/h14-17,24-26,28H,6-13,18-23,27H2,1-5H3,(H,41,47)
• InChIKey: FBRDKHBNEMOHAN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 107.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.98
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide?

The IUPAC name of 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide (CID 145475010) is 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide.

What is the SMILES notation for 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide?

The canonical SMILES for 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide is CCN(CC)CCN1CCCN(C(=O)C23C=C2c2cc(OC)ccc2-c2c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)N(C)C)cc4n2C3)CC1.

What is the InChIKey of 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide?

The InChIKey is FBRDKHBNEMOHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N6O5S/c1-6-43(7-2)20-21-44-18-11-19-45(23-22-44)39(48)40-26-34(40)33-25-30(51-5)15-17-31(33)37-36(28-12-9-8-10-13-28)32-16-14-29(24-35(32)46(37)27-40)38(47)41-52(49,50)42(3)4/h14-17,24-26,28H,6-13,18-23,27H2,1-5H3,(H,41,47).

What are the key properties of 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide?

19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide has a molecular weight of 730.98 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-[4-[2-(diethylamino)ethyl]-1,4-diazepane-1-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,8,13(18),14,16-octaene-15-carboxamide is sourced from PubChem (CID 145475010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).