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

C45H72N6O11 — CID 165076395

IUPAC1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)CC1
InChIInChI=1S/C45H72N6O11/c1-3-4-11-41-48-43-44(39-9-5-6-10-40(39)47-45(43)46)51(41)20-17-49-15-18-50(19-16-49)42(54)13-12-38(53)8-7-21-55-23-25-57-27-29-59-31-33-61-35-36-62-34-32-60-30-28-58-26-24-56-22-14-37(2)52/h5-6,9-10H,3-4,7-8,11-36H2,1-2H3,(H2,46,47)
InChIKeySLCNPKDKGSSYMC-UHFFFAOYSA-N
MW873.10 g/mol
LogP3.89
Rot. Bonds37

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

1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione (PubChem CID 165076395) has the molecular formula C45H72N6O11 and a molecular weight of 873.10 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-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione.

Molecular Properties

Compound Name1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione
PubChem CID165076395
Molecular FormulaC45H72N6O11
Molecular Weight873.10 g/mol
Exact Mass872.53
IUPAC Name1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)=O)CC1
InChIInChI=1S/C45H72N6O11/c1-3-4-11-41-48-43-44(39-9-5-6-10-40(39)47-45(43)46)51(41)20-17-49-15-18-50(19-16-49)42(54)13-12-38(53)8-7-21-55-23-25-57-27-29-59-31-33-61-35-36-62-34-32-60-30-28-58-26-24-56-22-14-37(2)52/h5-6,9-10H,3-4,7-8,11-36H2,1-2H3,(H2,46,47)
InChIKeySLCNPKDKGSSYMC-UHFFFAOYSA-N
XLogP3.89
TPSA188.26 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.10
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Related Compounds

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
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)heptoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 163909468
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
4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-dimethyl-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium
CID 164947266
3-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]propane-1-sulfinate
CID 139451645
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[2-[2-[2-[2-[3-[[4-(methylamino)-5-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 166571814
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
4-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-1-morpholin-4-ylbutan-1-one
CID 57447015
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide
CID 20608822
3-[2-[2-[2-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(methylamino)-6-oxoheptyl]propanamide;N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-[2-[9-(methylamino)-3,10-dioxoundecoxy]ethoxy]propanamide;11-[2-[3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl-methylamino]propoxy]ethoxy]-3-(methylamino)undecane-2,9-dione;9-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-N-[5-[[5-[[5-(methylamino)-6-oxoheptyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]-4-oxononanamide
CID 159898321
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]benzamide;ethane
CID 142145306
4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutanoic acid
CID 135137543

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-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione (CID 165076395) is 1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione is CCCCc1nc2c(N)nc3ccccc3c2n1CCN1CCN(C(=O)CCC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCC(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-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione?
The InChIKey is SLCNPKDKGSSYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72N6O11/c1-3-4-11-41-48-43-44(39-9-5-6-10-40(39)47-45(43)46)51(41)20-17-49-15-18-50(19-16-49)42(54)13-12-38(53)8-7-21-55-23-25-57-27-29-59-31-33-61-35-36-62-34-32-60-30-28-58-26-24-56-22-14-37(2)52/h5-6,9-10H,3-4,7-8,11-36H2,1-2H3,(H2,46,47).
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-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione?
1-[4-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]piperazin-1-yl]-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione has a molecular weight of 873.10 g/mol, XLogP of 3.89, 37 rotatable bonds, 1 hydrogen bond donors, and 16 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-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptane-1,4-dione is sourced from PubChem (CID 165076395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).