19-cyclohexyl-10-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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

C40H51N5O5S — CID 71159534

About 19-cyclohexyl-10-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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 71159534) has the molecular formula C40H51N5O5S and a molecular weight of 713.95 g/mol. Its IUPAC name is 19-cyclohexyl-10-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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: 71159534
• Molecular Formula: C40H51N5O5S
• Molecular Weight: 713.95 g/mol
• Exact Mass: 713.36
• IUPAC Name: 19-cyclohexyl-10-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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)N1CCCC3CN(CC4CC4)CC31)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C40H51N5O5S/c1-42(2)51(48,49)41-38(46)27-13-15-31-34(18-27)45-24-40(39(47)44-17-7-10-28-22-43(23-35(28)44)21-25-11-12-25)20-33(40)32-19-29(50-3)14-16-30(32)37(45)36(31)26-8-5-4-6-9-26/h13-16,18-19,25-26,28,33,35H,4-12,17,20-24H2,1-3H3,(H,41,46)
• InChIKey: WYHDSVIGYNZPBN-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.95
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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 71159534) is 19-cyclohexyl-10-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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)N1CCCC3CN(CC4CC4)CC31)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of 19-cyclohexyl-10-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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 WYHDSVIGYNZPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N5O5S/c1-42(2)51(48,49)41-38(46)27-13-15-31-34(18-27)45-24-40(39(47)44-17-7-10-28-22-43(23-35(28)44)21-25-11-12-25)20-33(40)32-19-29(50-3)14-16-30(32)37(45)36(31)26-8-5-4-6-9-26/h13-16,18-19,25-26,28,33,35H,4-12,17,20-24H2,1-3H3,(H,41,46).

What are the key properties of 19-cyclohexyl-10-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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 713.95 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-[6-(cyclopropylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-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 71159534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).