N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide

C34H41N5O2S2 — CID 157112375

About N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide

N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide (PubChem CID 157112375) has the molecular formula C34H41N5O2S2 and a molecular weight of 615.87 g/mol. Its IUPAC name is N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide
• PubChem CID: 157112375
• Molecular Formula: C34H41N5O2S2
• Molecular Weight: 615.87 g/mol
• Exact Mass: 615.27
• IUPAC Name: N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide
• SMILES: C#CCCC(=O)CSCCCCSCC(=O)NCc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
• InChI: InChI=1S/C34H41N5O2S2/c1-3-5-11-27(40)23-42-19-9-10-20-43-24-31(41)36-21-25-15-17-26(18-16-25)22-39-30(14-6-4-2)38-32-33(39)28-12-7-8-13-29(28)37-34(32)35/h1,7-8,12-13,15-18H,4-6,9-11,14,19-24H2,2H3,(H2,35,37)(H,36,41)
• InChIKey: HNHOTLRSWIHGAB-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.87
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide?

The IUPAC name of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide (CID 157112375) is N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide.

What is the SMILES notation for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide?

The canonical SMILES for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide is C#CCCC(=O)CSCCCCSCC(=O)NCc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1.

What is the InChIKey of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide?

The InChIKey is HNHOTLRSWIHGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O2S2/c1-3-5-11-27(40)23-42-19-9-10-20-43-24-31(41)36-21-25-15-17-26(18-16-25)22-39-30(14-6-4-2)38-32-33(39)28-12-7-8-13-29(28)37-34(32)35/h1,7-8,12-13,15-18H,4-6,9-11,14,19-24H2,2H3,(H2,35,37)(H,36,41).

What are the key properties of N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide?

N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide has a molecular weight of 615.87 g/mol, XLogP of 6.40, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-2-[4-(2-oxohex-5-ynylsulfanyl)butylsulfanyl]acetamide is sourced from PubChem (CID 157112375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).