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

C35H45N7O4 — CID 68740719

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

methyl 2-[4-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-[4-(4-aminobutan-2-yl)imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate (PubChem CID 68740719) has the molecular formula C35H45N7O4 and a molecular weight of 627.79 g/mol. Its IUPAC name is methyl 2-[4-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-[4-(4-aminobutan-2-yl)imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-[4-(4-aminobutan-2-yl)imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate
• PubChem CID: 68740719
• Molecular Formula: C35H45N7O4
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.35
• IUPAC Name: methyl 2-[4-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-[4-(4-aminobutan-2-yl)imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(CN(CCCn2cnc3c(C(C)CCN)nc4ccccc4c32)C(=O)CN2CCN(C(C)=O)CC2)cc1
• InChI: InChI=1S/C35H45N7O4/c1-25(13-14-36)33-34-35(29-7-4-5-8-30(29)38-33)42(24-37-34)16-6-15-41(22-28-11-9-27(10-12-28)21-32(45)46-3)31(44)23-39-17-19-40(20-18-39)26(2)43/h4-5,7-12,24-25H,6,13-23,36H2,1-3H3
• InChIKey: MTHXBDOICDXEKF-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 126.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-[4-(4-aminobutan-2-yl)imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate (CID 68740719) is methyl 2-[4-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-[4-(4-aminobutan-2-yl)imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-[4-(4-aminobutan-2-yl)imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CN(CCCn2cnc3c(C(C)CCN)nc4ccccc4c32)C(=O)CN2CCN(C(C)=O)CC2)cc1.

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

The InChIKey is MTHXBDOICDXEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O4/c1-25(13-14-36)33-34-35(29-7-4-5-8-30(29)38-33)42(24-37-34)16-6-15-41(22-28-11-9-27(10-12-28)21-32(45)46-3)31(44)23-39-17-19-40(20-18-39)26(2)43/h4-5,7-12,24-25H,6,13-23,36H2,1-3H3.

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

methyl 2-[4-[[[2-(4-acetylpiperazin-1-yl)acetyl]-[3-[4-(4-aminobutan-2-yl)imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate has a molecular weight of 627.79 g/mol, XLogP of 3.34, 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-acetylpiperazin-1-yl)acetyl]-[3-[4-(4-aminobutan-2-yl)imidazo[4,5-c]quinolin-1-yl]propyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 68740719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).