N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide

C53H83N9O11S2 — CID 176585270

About N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide (PubChem CID 176585270) has the molecular formula C53H83N9O11S2 and a molecular weight of 1086.43 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide
• PubChem CID: 176585270
• Molecular Formula: C53H83N9O11S2
• Molecular Weight: 1086.43 g/mol
• Exact Mass: 1085.57
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide
• SMILES: CCCCc1nc2c(N)nc3cc(C4CCN(C)CC4)sc3c2n1CC1CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)CC1
• InChI: InChI=1S/C53H83N9O11S2/c1-4-5-10-47-59-49-50(51-45(58-52(49)54)38-46(74-51)44-14-17-60(2)18-15-44)62(47)41-42-12-19-61(20-13-42)21-23-67-25-27-69-29-31-71-33-35-73-37-36-72-34-32-70-30-28-68-26-24-66-22-16-55-48(63)11-8-6-7-9-43-39-56-53(57-40-43)75(3,64)65/h38-40,42,44H,4-6,8,10-37,41H2,1-3H3,(H2,54,58)(H,55,63)
• InChIKey: DNYOMHRAKFVNFP-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 226.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.43
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide (CID 176585270) is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide is CCCCc1nc2c(N)nc3cc(C4CCN(C)CC4)sc3c2n1CC1CCN(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC#Cc2cnc(S(C)(=O)=O)nc2)CC1.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide?

The InChIKey is DNYOMHRAKFVNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H83N9O11S2/c1-4-5-10-47-59-49-50(51-45(58-52(49)54)38-46(74-51)44-14-17-60(2)18-15-44)62(47)41-42-12-19-61(20-13-42)21-23-67-25-27-69-29-31-71-33-35-73-37-36-72-34-32-70-30-28-68-26-24-66-22-16-55-48(63)11-8-6-7-9-43-39-56-53(57-40-43)75(3,64)65/h38-40,42,44H,4-6,8,10-37,41H2,1-3H3,(H2,54,58)(H,55,63).

What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide?

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide has a molecular weight of 1086.43 g/mol, XLogP of 4.76, 37 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide is sourced from PubChem (CID 176585270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).