1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione

C33H48N6O5 — CID 165076394

About 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione

1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione (PubChem CID 165076394) has the molecular formula C33H48N6O5 and a molecular weight of 608.78 g/mol. Its IUPAC name is 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione
• PubChem CID: 165076394
• Molecular Formula: C33H48N6O5
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.37
• IUPAC Name: 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)CCCOCCOCCC(C)=O)CC1
• InChI: InChI=1S/C33H48N6O5/c1-3-4-11-29-36-31-32(27-9-5-6-10-28(27)35-33(31)34)39(29)20-17-37-15-18-38(19-16-37)30(42)13-12-26(41)8-7-21-43-23-24-44-22-14-25(2)40/h5-6,9-10H,3-4,7-8,11-24H2,1-2H3,(H2,34,35)
• InChIKey: NDOKYFOCEQYHMQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 132.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione?

The IUPAC name of 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione (CID 165076394) is 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione.

What is the SMILES notation for 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione?

The canonical SMILES for 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione is CCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)CCCOCCOCCC(C)=O)CC1.

What is the InChIKey of 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione?

The InChIKey is NDOKYFOCEQYHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O5/c1-3-4-11-29-36-31-32(27-9-5-6-10-28(27)35-33(31)34)39(29)20-17-37-15-18-38(19-16-37)30(42)13-12-26(41)8-7-21-43-23-24-44-22-14-25(2)40/h5-6,9-10H,3-4,7-8,11-24H2,1-2H3,(H2,34,35).

What are the key properties of 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione?

1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione has a molecular weight of 608.78 g/mol, XLogP of 3.80, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-(3-oxobutoxy)ethoxy]heptane-1,4-dione is sourced from PubChem (CID 165076394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).