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

C34H43N7O4 — CID 171342848

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

methyl 3-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]benzoate (PubChem CID 171342848) has the molecular formula C34H43N7O4 and a molecular weight of 613.76 g/mol. Its IUPAC name is methyl 3-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]benzoate
• PubChem CID: 171342848
• Molecular Formula: C34H43N7O4
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.34
• IUPAC Name: methyl 3-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]benzoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(C(C)=O)CC1
• InChI: InChI=1S/C34H43N7O4/c1-4-5-14-29-37-31-32(27-12-6-7-13-28(27)36-33(31)35)41(29)16-9-15-40(22-25-10-8-11-26(21-25)34(44)45-3)30(43)23-38-17-19-39(20-18-38)24(2)42/h6-8,10-13,21H,4-5,9,14-20,22-23H2,1-3H3,(H2,35,36)
• InChIKey: LFKHVBWUZHSDDI-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 126.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]benzoate (CID 171342848) is methyl 3-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]benzoate.

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

The canonical SMILES for methyl 3-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]benzoate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCN(C(C)=O)CC1.

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

The InChIKey is LFKHVBWUZHSDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O4/c1-4-5-14-29-37-31-32(27-12-6-7-13-28(27)36-33(31)35)41(29)16-9-15-40(22-25-10-8-11-26(21-25)34(44)45-3)30(43)23-38-17-19-39(20-18-38)24(2)42/h6-8,10-13,21H,4-5,9,14-20,22-23H2,1-3H3,(H2,35,36).

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

methyl 3-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]benzoate has a molecular weight of 613.76 g/mol, XLogP of 3.88, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]amino]methyl]benzoate is sourced from PubChem (CID 171342848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).