(8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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

C36H45N5O5S — CID 71065623

About (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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

(8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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 71065623) has the molecular formula C36H45N5O5S and a molecular weight of 659.85 g/mol. Its IUPAC name is (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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: (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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: 71065623
• Molecular Formula: C36H45N5O5S
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.31
• IUPAC Name: (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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)[C@@H]1C[C@]1(C(=O)N1CCN3CCCC3C1)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)24-11-13-28-31(18-24)41-22-36(35(43)40-17-16-39-15-7-10-25(39)21-40)20-30(36)29-19-26(46-3)12-14-27(29)33(41)32(28)23-8-5-4-6-9-23/h11-14,18-19,23,25,30H,4-10,15-17,20-22H2,1-3H3,(H,37,42)/t25?,30-,36-/m0/s1
• InChIKey: PGGORCLLRZNWAI-NOWOOXAYSA-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 (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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 (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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 71065623) is (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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 (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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 (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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)[C@@H]1C[C@]1(C(=O)N1CCN3CCCC3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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 PGGORCLLRZNWAI-NOWOOXAYSA-N. The full InChI is InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)24-11-13-28-31(18-24)41-22-36(35(43)40-17-16-39-15-7-10-25(39)21-40)20-30(36)29-19-26(46-3)12-14-27(29)33(41)32(28)23-8-5-4-6-9-23/h11-14,18-19,23,25,30H,4-10,15-17,20-22H2,1-3H3,(H,37,42)/t25?,30-,36-/m0/s1.

What are the key properties of (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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?

(8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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 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 (8S,10R)-10-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-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 71065623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).