19-cyclohexyl-10-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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

C37H46N6O6S — CID 25142856

About 19-cyclohexyl-10-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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 25142856) has the molecular formula C37H46N6O6S and a molecular weight of 702.88 g/mol. Its IUPAC name is 19-cyclohexyl-10-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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: 25142856
• Molecular Formula: C37H46N6O6S
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.32
• IUPAC Name: 19-cyclohexyl-10-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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)N1C[C@@H]3C[C@@H]1CN3C(=O)N(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C37H46N6O6S/c1-39(2)36(46)42-20-24-16-25(42)19-41(24)35(45)37-18-30(37)29-17-26(49-5)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)43(33)21-37)34(44)38-50(47,48)40(3)4/h11-15,17,22,24-25,30H,6-10,16,18-21H2,1-5H3,(H,38,44)/t24-,25+,30?,37?/m1/s1
• InChIKey: KDFOBAMJMGIGCA-YTNNSXJZSA-N
• XLogP: 4.35
• TPSA: 124.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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 25142856) is 19-cyclohexyl-10-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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)N1C[C@@H]3C[C@@H]1CN3C(=O)N(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of 19-cyclohexyl-10-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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 KDFOBAMJMGIGCA-YTNNSXJZSA-N. The full InChI is InChI=1S/C37H46N6O6S/c1-39(2)36(46)42-20-24-16-25(42)19-41(24)35(45)37-18-30(37)29-17-26(49-5)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)43(33)21-37)34(44)38-50(47,48)40(3)4/h11-15,17,22,24-25,30H,6-10,16,18-21H2,1-5H3,(H,38,44)/t24-,25+,30?,37?/m1/s1.

What are the key properties of 19-cyclohexyl-10-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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 702.88 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-[(1R,4S)-5-(dimethylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-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 25142856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).