methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate

C36H47N7O4 — CID 25106525

About methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate

methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate (PubChem CID 25106525) has the molecular formula C36H47N7O4 and a molecular weight of 641.82 g/mol. Its IUPAC name is methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate
• PubChem CID: 25106525
• Molecular Formula: C36H47N7O4
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.37
• IUPAC Name: methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCCN(C(C)=O)CC1
• InChI: InChI=1S/C36H47N7O4/c1-4-5-12-31-39-34-35(29-10-6-7-11-30(29)38-36(34)37)43(31)20-9-19-42(24-28-15-13-27(14-16-28)23-33(46)47-3)32(45)25-40-17-8-18-41(22-21-40)26(2)44/h6-7,10-11,13-16H,4-5,8-9,12,17-25H2,1-3H3,(H2,37,38)
• InChIKey: WQCJXYOLFCQCPI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 126.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate (CID 25106525) is methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCCN(C(C)=O)CC1.

What is the InChIKey of methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate?

The InChIKey is WQCJXYOLFCQCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O4/c1-4-5-12-31-39-34-35(29-10-6-7-11-30(29)38-36(34)37)43(31)20-9-19-42(24-28-15-13-27(14-16-28)23-33(46)47-3)32(45)25-40-17-8-18-41(22-21-40)26(2)44/h6-7,10-11,13-16H,4-5,8-9,12,17-25H2,1-3H3,(H2,37,38).

What are the key properties of methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate?

methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate has a molecular weight of 641.82 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[[2-(4-acetyl-1,4-diazepan-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 25106525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).