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

C44H72N8O11 — CID 138457282

IUPAC4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC)CC1
InChIInChI=1S/C44H72N8O11/c1-3-4-9-38-49-42-43(36-7-5-6-8-37(36)48-44(42)45)52(38)19-16-50-14-17-51(18-15-50)41(55)11-10-40(54)47-13-21-57-23-25-59-27-29-61-31-33-63-35-34-62-32-30-60-28-26-58-24-22-56-20-12-39(53)46-2/h5-8H,3-4,9-35H2,1-2H3,(H2,45,48)(H,46,53)(H,47,54)
InChIKeyZPADAKOSIGEJPK-UHFFFAOYSA-N
MW889.10 g/mol
LogP1.82
Rot. Bonds36

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

4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide (PubChem CID 138457282) has the molecular formula C44H72N8O11 and a molecular weight of 889.10 g/mol. Its IUPAC name is 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
PubChem CID138457282
Molecular FormulaC44H72N8O11
Molecular Weight889.10 g/mol
Exact Mass888.53
IUPAC Name4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC)CC1
InChIInChI=1S/C44H72N8O11/c1-3-4-9-38-49-42-43(36-7-5-6-8-37(36)48-44(42)45)52(38)19-16-50-14-17-51(18-15-50)41(55)11-10-40(54)47-13-21-57-23-25-59-27-29-61-31-33-63-35-34-62-32-30-60-28-26-58-24-22-56-20-12-39(53)46-2/h5-8H,3-4,9-35H2,1-2H3,(H2,45,48)(H,46,53)(H,47,54)
InChIKeyZPADAKOSIGEJPK-UHFFFAOYSA-N
XLogP1.82
TPSA212.32 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.10
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?
The IUPAC name of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide (CID 138457282) is 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC)CC1.
What is the InChIKey of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?
The InChIKey is ZPADAKOSIGEJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N8O11/c1-3-4-9-38-49-42-43(36-7-5-6-8-37(36)48-44(42)45)52(38)19-16-50-14-17-51(18-15-50)41(55)11-10-40(54)47-13-21-57-23-25-59-27-29-61-31-33-63-35-34-62-32-30-60-28-26-58-24-22-56-20-12-39(53)46-2/h5-8H,3-4,9-35H2,1-2H3,(H2,45,48)(H,46,53)(H,47,54).
What are the key properties of 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?
4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide has a molecular weight of 889.10 g/mol, XLogP of 1.82, 36 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide is sourced from PubChem (CID 138457282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).