4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde

C67H101F3N12O7Si — CID 164998749

IUPAC4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde
SMILESC.CCCCc1nc2c(N)nc3ccc(N4CCNCC4)cc3c2n1CCCCO.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1CCCCO[Si](C)(C)C(C)(C)C.O=CC(F)(F)F
InChIInChI=1S/C42H64N6O5Si.C22H32N6O.C2HF3O.CH4/c1-12-13-16-36-45-37-38(48(36)21-14-15-26-52-54(10,11)42(5,6)7)33-27-31(46-22-24-47(25-23-46)40(49)53-41(2,3)4)18-20-34(33)44-39(37)43-29-30-17-19-32(50-8)28-35(30)51-9;1-2-3-6-19-26-20-21(28(19)11-4-5-14-29)17-15-16(27-12-9-24-10-13-27)7-8-18(17)25-22(20)23;3-2(4,5)1-6;/h17-20,27-28H,12-16,21-26,29H2,1-11H3,(H,43,44);7-8,15,24,29H,2-6,9-14H2,1H3,(H2,23,25);1H;1H4
InChIKeyHXTWWIGWAIUUJX-UHFFFAOYSA-N
MW1271.70 g/mol
LogP13.49
Rot. Bonds23

About 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde

4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 164998749) has the molecular formula C67H101F3N12O7Si and a molecular weight of 1271.70 g/mol. Its IUPAC name is 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde
PubChem CID164998749
Molecular FormulaC67H101F3N12O7Si
Molecular Weight1271.70 g/mol
Exact Mass1270.76
IUPAC Name4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde
SMILESC.CCCCc1nc2c(N)nc3ccc(N4CCNCC4)cc3c2n1CCCCO.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1CCCCO[Si](C)(C)C(C)(C)C.O=CC(F)(F)F
InChIInChI=1S/C42H64N6O5Si.C22H32N6O.C2HF3O.CH4/c1-12-13-16-36-45-37-38(48(36)21-14-15-26-52-54(10,11)42(5,6)7)33-27-31(46-22-24-47(25-23-46)40(49)53-41(2,3)4)18-20-34(33)44-39(37)43-29-30-17-19-32(50-8)28-35(30)51-9;1-2-3-6-19-26-20-21(28(19)11-4-5-14-29)17-15-16(27-12-9-24-10-13-27)7-8-18(17)25-22(20)23;3-2(4,5)1-6;/h17-20,27-28H,12-16,21-26,29H2,1-11H3,(H,43,44);7-8,15,24,29H,2-6,9-14H2,1H3,(H2,23,25);1H;1H4
InChIKeyHXTWWIGWAIUUJX-UHFFFAOYSA-N
XLogP13.49
TPSA212.51 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.70
LogP ≤ 513.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

Tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-c]quinolin-7-yl]piperazine-1-carboxylate;2-butyl-7-piperazin-1-ylpyrazolo[3,4-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 164960395
Tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-1-[4-(dimethylamino)butyl]-8-piperazin-1-ylimidazo[4,5-c]quinolin-4-amine;oxolane;2,2,2-trifluoroacetaldehyde
CID 165056851
tert-butyl 4-[2-butyl-1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-4-[(2-methoxy-4-methylphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;2-butyl-8-piperazin-1-yl-3H-imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 165063165
2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2-butyl-1-hexyl-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetaldehyde
CID 165076998
Tert-butyl 4-[4-[(2,4-dimethoxyphenyl)methylamino]-5-[8-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]imidazo[1,2-a]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 171090823
7-[(2-cyclopropylpyrimidin-5-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-1,3-dihydrofuro[3,4-c]quinolin-4-amine;N-[6-[4-formyl-2-(trifluoromethyl)piperazin-1-yl]-2-methyl-3-pyridinyl]formamide;2-methoxy-2-methylpropane
CID 177952175
Tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate
CID 138457291
tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate
CID 138457293
tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 138457295
Tert-butyl 4-[2-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]ethyl]piperazine-1-carboxylate;ethane;molecular hydrogen
CID 142457263
tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate;propane
CID 145439359
tert-butyl N-[5-[2-butyl-1-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-7-yl]pentyl]carbamate
CID 148661365

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde (CID 164998749) is 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde is C.CCCCc1nc2c(N)nc3ccc(N4CCNCC4)cc3c2n1CCCCO.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1CCCCO[Si](C)(C)C(C)(C)C.O=CC(F)(F)F.
What is the InChIKey of 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is HXTWWIGWAIUUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N6O5Si.C22H32N6O.C2HF3O.CH4/c1-12-13-16-36-45-37-38(48(36)21-14-15-26-52-54(10,11)42(5,6)7)33-27-31(46-22-24-47(25-23-46)40(49)53-41(2,3)4)18-20-34(33)44-39(37)43-29-30-17-19-32(50-8)28-35(30)51-9;1-2-3-6-19-26-20-21(28(19)11-4-5-14-29)17-15-16(27-12-9-24-10-13-27)7-8-18(17)25-22(20)23;3-2(4,5)1-6;/h17-20,27-28H,12-16,21-26,29H2,1-11H3,(H,43,44);7-8,15,24,29H,2-6,9-14H2,1H3,(H2,23,25);1H;1H4.
What are the key properties of 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1271.70 g/mol, XLogP of 13.49, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-butyl-8-piperazin-1-ylimidazo[4,5-c]quinolin-1-yl)butan-1-ol;tert-butyl 4-[2-butyl-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 164998749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).