N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide

C26H31N7O3S — CID 70954792

About N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide

N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide (PubChem CID 70954792) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide.

Molecular Properties

• Compound Name: N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide
• PubChem CID: 70954792
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide
• SMILES: Cc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(S(N)(=O)=O)CC3)c(c1)CCc1cccc(c1)N2
• InChI: InChI=1S/C26H31N7O3S/c1-17-16-28-26-30-21-4-2-3-18(13-21)5-6-20-15-22(29-25(17)32-26)7-8-23(20)31-24(34)14-19-9-11-33(12-10-19)37(27,35)36/h2-4,7-8,13,15-16,19H,5-6,9-12,14H2,1H3,(H,31,34)(H2,27,35,36)(H2,28,29,30,32)
• InChIKey: FNMARBCFQDKVEO-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 142.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide?

The IUPAC name of N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide (CID 70954792) is N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide.

What is the SMILES notation for N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide?

The canonical SMILES for N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide is Cc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(S(N)(=O)=O)CC3)c(c1)CCc1cccc(c1)N2.

What is the InChIKey of N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide?

The InChIKey is FNMARBCFQDKVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-17-16-28-26-30-21-4-2-3-18(13-21)5-6-20-15-22(29-25(17)32-26)7-8-23(20)31-24(34)14-19-9-11-33(12-10-19)37(27,35)36/h2-4,7-8,13,15-16,19H,5-6,9-12,14H2,1H3,(H,31,34)(H2,27,35,36)(H2,28,29,30,32).

What are the key properties of N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide?

N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide has a molecular weight of 521.65 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-(1-sulfamoylpiperidin-4-yl)acetamide is sourced from PubChem (CID 70954792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).