3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide

About 3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide

3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide (PubChem CID 161179974) has the molecular formula C36H56N8O5 and a molecular weight of 680.89 g/mol. Its IUPAC name is 3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide.

Molecular Properties

Compound Name	3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide
PubChem CID	161179974
Molecular Formula	C36H56N8O5
Molecular Weight	680.89 g/mol
Exact Mass	680.44
IUPAC Name	3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide
SMILES	CCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCOCCOCCC(=O)NCCCCC(NC)C(C)=O)CC1
InChI	InChI=1S/C36H56N8O5/c1-4-5-13-31-41-34-35(28-10-6-7-12-30(28)40-36(34)37)44(31)22-19-42-17-20-43(21-18-42)33(47)15-24-49-26-25-48-23-14-32(46)39-16-9-8-11-29(38-3)27(2)45/h6-7,10,12,29,38H,4-5,8-9,11,13-26H2,1-3H3,(H2,37,40)(H,39,46)
InChIKey	WYKMAXQVIQKFGI-UHFFFAOYSA-N
XLogP	2.93
TPSA	156.94 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	22
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide?

The IUPAC name of 3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide (CID 161179974) is 3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide.

What is the SMILES notation for 3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide?

The canonical SMILES for 3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCOCCOCCC(=O)NCCCCC(NC)C(C)=O)CC1.

What is the InChIKey of 3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide?

The InChIKey is WYKMAXQVIQKFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N8O5/c1-4-5-13-31-41-34-35(28-10-6-7-12-30(28)40-36(34)37)44(31)22-19-42-17-20-43(21-18-42)33(47)15-24-49-26-25-48-23-14-32(46)39-16-9-8-11-29(38-3)27(2)45/h6-7,10,12,29,38H,4-5,8-9,11,13-26H2,1-3H3,(H2,37,40)(H,39,46).

What are the key properties of 3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide?

3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide has a molecular weight of 680.89 g/mol, XLogP of 2.93, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide is sourced from PubChem (CID 161179974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).