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

C34H45N7O3 — CID 171345993

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate (PubChem CID 171345993) has the molecular formula C34H45N7O3 and a molecular weight of 599.78 g/mol. Its IUPAC name is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate
• PubChem CID: 171345993
• Molecular Formula: C34H45N7O3
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.36
• IUPAC Name: methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCN(C)CC1
• InChI: InChI=1S/C34H45N7O3/c1-4-5-15-29-37-31-32(27-13-6-7-14-28(27)36-33(31)35)41(29)19-10-18-40(23-25-11-8-12-26(22-25)34(43)44-3)30(42)24-39-17-9-16-38(2)20-21-39/h6-8,11-14,22H,4-5,9-10,15-21,23-24H2,1-3H3,(H2,35,36)
• InChIKey: ULSVNZKPJGBFOI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 109.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate (CID 171345993) is methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate.

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

The canonical SMILES for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCN(C)CC1.

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

The InChIKey is ULSVNZKPJGBFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O3/c1-4-5-15-29-37-31-32(27-13-6-7-14-28(27)36-33(31)35)41(29)19-10-18-40(23-25-11-8-12-26(22-25)34(43)44-3)30(42)24-39-17-9-16-38(2)20-21-39/h6-8,11-14,22H,4-5,9-10,15-21,23-24H2,1-3H3,(H2,35,36).

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

methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate has a molecular weight of 599.78 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 171345993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).