(8S,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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

C37H47N5O5S — CID 145476114

About (8S,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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 145476114) has the molecular formula C37H47N5O5S and a molecular weight of 673.88 g/mol. Its IUPAC name is (8S,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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: 145476114
• Molecular Formula: C37H47N5O5S
• Molecular Weight: 673.88 g/mol
• Exact Mass: 673.33
• IUPAC Name: (8S,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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]1[C@H](C)C1(C(=O)N1CCN3CCC[C@@H]3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C37H47N5O5S/c1-23-33-30-20-27(47-4)13-15-28(30)34-32(24-9-6-5-7-10-24)29-14-12-25(35(43)38-48(45,46)39(2)3)19-31(29)42(34)22-37(23,33)36(44)41-18-17-40-16-8-11-26(40)21-41/h12-15,19-20,23-24,26,33H,5-11,16-18,21-22H2,1-4H3,(H,38,43)/t23-,26+,33-,37?/m0/s1
• InChIKey: IEMWXWLYLWKWMC-WVVLAYQSSA-N
• XLogP: 4.94
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.88
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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 145476114) is (8S,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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]1[C@H](C)C1(C(=O)N1CCN3CCC[C@@H]3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of (8S,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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 IEMWXWLYLWKWMC-WVVLAYQSSA-N. The full InChI is InChI=1S/C37H47N5O5S/c1-23-33-30-20-27(47-4)13-15-28(30)34-32(24-9-6-5-7-10-24)29-14-12-25(35(43)38-48(45,46)39(2)3)19-31(29)42(34)22-37(23,33)36(44)41-18-17-40-16-8-11-26(40)21-41/h12-15,19-20,23-24,26,33H,5-11,16-18,21-22H2,1-4H3,(H,38,43)/t23-,26+,33-,37?/m0/s1.

What are the key properties of (8S,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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 673.88 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S)-10-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-9-methyl-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 145476114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).