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-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide

C45H74N8O11 — CID 138457361

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-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC)CC1
InChIInChI=1S/C45H74N8O11/c1-3-5-10-39-50-43-44(37-8-6-7-9-38(37)49-45(43)46)53(39)20-17-51-15-18-52(19-16-51)42(56)12-11-40(54)48-14-22-58-24-26-60-28-30-62-32-34-64-36-35-63-33-31-61-29-27-59-25-23-57-21-13-41(55)47-4-2/h6-9H,3-5,10-36H2,1-2H3,(H2,46,49)(H,47,55)(H,48,54)
InChIKeyBGBQZPATEHDRJY-UHFFFAOYSA-N
MW903.13 g/mol
LogP2.21
Rot. Bonds37

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-(ethylamino)-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-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide (PubChem CID 138457361) has the molecular formula C45H74N8O11 and a molecular weight of 903.13 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-(ethylamino)-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-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
PubChem CID138457361
Molecular FormulaC45H74N8O11
Molecular Weight903.13 g/mol
Exact Mass902.55
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-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC)CC1
InChIInChI=1S/C45H74N8O11/c1-3-5-10-39-50-43-44(37-8-6-7-9-38(37)49-45(43)46)53(39)20-17-51-15-18-52(19-16-51)42(56)12-11-40(54)48-14-22-58-24-26-60-28-30-62-32-34-64-36-35-63-33-31-61-29-27-59-25-23-57-21-13-41(55)47-4-2/h6-9H,3-5,10-36H2,1-2H3,(H2,46,49)(H,47,55)(H,48,54)
InChIKeyBGBQZPATEHDRJY-UHFFFAOYSA-N
XLogP2.21
TPSA212.32 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.13
LogP ≤ 52.21
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-(ethylamino)-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-(ethylamino)-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-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide (CID 138457361) 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-(ethylamino)-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-(ethylamino)-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-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCC)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-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?
The InChIKey is BGBQZPATEHDRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74N8O11/c1-3-5-10-39-50-43-44(37-8-6-7-9-38(37)49-45(43)46)53(39)20-17-51-15-18-52(19-16-51)42(56)12-11-40(54)48-14-22-58-24-26-60-28-30-62-32-34-64-36-35-63-33-31-61-29-27-59-25-23-57-21-13-41(55)47-4-2/h6-9H,3-5,10-36H2,1-2H3,(H2,46,49)(H,47,55)(H,48,54).
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-(ethylamino)-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-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide has a molecular weight of 903.13 g/mol, XLogP of 2.21, 37 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-(ethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide is sourced from PubChem (CID 138457361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).