19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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

C38H47N5O5S — CID 145476143

About 19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 145476143) has the molecular formula C38H47N5O5S and a molecular weight of 685.89 g/mol. Its IUPAC name is 19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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: 145476143
• Molecular Formula: C38H47N5O5S
• Molecular Weight: 685.89 g/mol
• Exact Mass: 685.33
• IUPAC Name: 19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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)N1C3CCC34C(N(C)C)CC14)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C38H47N5O5S/c1-40(2)31-19-32-38(31)16-15-30(38)43(32)36(45)37-20-28(37)27-18-24(48-5)12-14-25(27)34-33(22-9-7-6-8-10-22)26-13-11-23(17-29(26)42(34)21-37)35(44)39-49(46,47)41(3)4/h11-14,17-18,22,28,30-32H,6-10,15-16,19-21H2,1-5H3,(H,39,44)
• InChIKey: QNQLOKOGDHKDID-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.89
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 145476143) is 19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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)N1C3CCC34C(N(C)C)CC14)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of 19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 QNQLOKOGDHKDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O5S/c1-40(2)31-19-32-38(31)16-15-30(38)43(32)36(45)37-20-28(37)27-18-24(48-5)12-14-25(27)34-33(22-9-7-6-8-10-22)26-13-11-23(17-29(26)42(34)21-37)35(44)39-49(46,47)41(3)4/h11-14,17-18,22,28,30-32H,6-10,15-16,19-21H2,1-5H3,(H,39,44).

What are the key properties of 19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 685.89 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-[2-(dimethylamino)-5-azatricyclo[4.2.0.01,4]octane-5-carbonyl]-N-(dimethylsulfamoyl)-5-methoxy-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 145476143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).