10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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

C37H46N6O6S — CID 71064525

About 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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

10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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 71064525) has the molecular formula C37H46N6O6S and a molecular weight of 702.88 g/mol. Its IUPAC name is 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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: 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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: 71064525
• Molecular Formula: C37H46N6O6S
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.32
• IUPAC Name: 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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)C1CC1(C(=O)N1CC3CN(C)C(C1)N3C(C)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
• InChI: InChI=1S/C37H46N6O6S/c1-22(44)43-25-18-40(4)32(43)20-41(19-25)36(46)37-17-30(37)29-16-26(49-5)12-14-27(29)34-33(23-9-7-6-8-10-23)28-13-11-24(15-31(28)42(34)21-37)35(45)38-50(47,48)39(2)3/h11-16,23,25,30,32H,6-10,17-21H2,1-5H3,(H,38,45)
• InChIKey: QFQTWKPXFGMDCQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 124.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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 71064525) is 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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)C1CC1(C(=O)N1CC3CN(C)C(C1)N3C(C)=O)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.

What is the InChIKey of 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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 QFQTWKPXFGMDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O6S/c1-22(44)43-25-18-40(4)32(43)20-41(19-25)36(46)37-17-30(37)29-16-26(49-5)12-14-27(29)34-33(23-9-7-6-8-10-23)28-13-11-24(15-31(28)42(34)21-37)35(45)38-50(47,48)39(2)3/h11-16,23,25,30,32H,6-10,17-21H2,1-5H3,(H,38,45).

What are the key properties of 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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?

10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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 702.88 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(8-acetyl-6-methyl-3,6,8-triazabicyclo[3.2.1]octane-3-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 71064525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).