5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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

C36H46N4O6S — CID 71033821

About 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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

5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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 71033821) has the molecular formula C36H46N4O6S and a molecular weight of 662.85 g/mol. Its IUPAC name is 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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: 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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: 71033821
• Molecular Formula: C36H46N4O6S
• Molecular Weight: 662.85 g/mol
• Exact Mass: 662.31
• IUPAC Name: 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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: CCCCOc1ccc2c(c1)C1CC1(C(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C36H46N4O6S/c1-4-5-17-46-26-12-14-27-29(21-26)30-22-36(30,35(42)39-15-18-45-19-16-39)23-40-31-20-25(34(41)37-47(43,44)38(2)3)11-13-28(31)32(33(27)40)24-9-7-6-8-10-24/h11-14,20-21,24,30H,4-10,15-19,22-23H2,1-3H3,(H,37,41)
• InChIKey: IYVGWBGXYZHWIF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.85
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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 71033821) is 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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 CCCCOc1ccc2c(c1)C1CC1(C(=O)N1CCOCC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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 IYVGWBGXYZHWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O6S/c1-4-5-17-46-26-12-14-27-29(21-26)30-22-36(30,35(42)39-15-18-45-19-16-39)23-40-31-20-25(34(41)37-47(43,44)38(2)3)11-13-28(31)32(33(27)40)24-9-7-6-8-10-24/h11-14,20-21,24,30H,4-10,15-19,22-23H2,1-3H3,(H,37,41).

What are the key properties of 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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?

5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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 662.85 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-19-cyclohexyl-N-(dimethylsulfamoyl)-10-(morpholine-4-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 71033821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).