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

C68H101F3N14O6 — CID 165056851

IUPACtert-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
SMILESC1CCOC1.CCCCc1nc2c(N)nc3ccc(N4CCNCC4)cc3c2n1CCCCN(C)C.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1CCCCN(C)C.O=CC(F)(F)F
InChIInChI=1S/C38H55N7O4.C24H37N7.C4H8O.C2HF3O/c1-9-10-13-33-41-34-35(45(33)19-12-11-18-42(5)6)30-24-28(43-20-22-44(23-21-43)37(46)49-38(2,3)4)15-17-31(30)40-36(34)39-26-27-14-16-29(47-7)25-32(27)48-8;1-4-5-8-21-28-22-23(31(21)14-7-6-13-29(2)3)19-17-18(30-15-11-26-12-16-30)9-10-20(19)27-24(22)25;1-2-4-5-3-1;3-2(4,5)1-6/h14-17,24-25H,9-13,18-23,26H2,1-8H3,(H,39,40);9-10,17,26H,4-8,11-16H2,1-3H3,(H2,25,27);1-4H2;1H
InChIKeyQOJHJBVJAZVGFJ-UHFFFAOYSA-N
MW1267.64 g/mol
LogP11.76
Rot. Bonds23

About 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

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 (PubChem CID 165056851) has the molecular formula C68H101F3N14O6 and a molecular weight of 1267.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165056851
Molecular FormulaC68H101F3N14O6
Molecular Weight1267.64 g/mol
Exact Mass1266.80
IUPAC Nametert-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
SMILESC1CCOC1.CCCCc1nc2c(N)nc3ccc(N4CCNCC4)cc3c2n1CCCCN(C)C.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1CCCCN(C)C.O=CC(F)(F)F
InChIInChI=1S/C38H55N7O4.C24H37N7.C4H8O.C2HF3O/c1-9-10-13-33-41-34-35(45(33)19-12-11-18-42(5)6)30-24-28(43-20-22-44(23-21-43)37(46)49-38(2,3)4)15-17-31(30)40-36(34)39-26-27-14-16-29(47-7)25-32(27)48-8;1-4-5-8-21-28-22-23(31(21)14-7-6-13-29(2)3)19-17-18(30-15-11-26-12-16-30)9-10-20(19)27-24(22)25;1-2-4-5-3-1;3-2(4,5)1-6/h14-17,24-25H,9-13,18-23,26H2,1-8H3,(H,39,40);9-10,17,26H,4-8,11-16H2,1-3H3,(H2,25,27);1-4H2;1H
InChIKeyQOJHJBVJAZVGFJ-UHFFFAOYSA-N
XLogP11.76
TPSA198.76 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.64
LogP ≤ 511.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate
CID 138689454
Tert-butyl 5-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]isoindole-2-carboxylate
CID 138689460
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
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
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
1-[5-[4-[(2,4-Dimethoxyphenyl)methylamino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171090890
1-[5-[4-[(2,4-Dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
CID 171090928
1-[5-[4-[(2,4-Dimethoxyphenyl)methylamino]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171091000
1-[5-[4-[(2,4-Dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
CID 171091021
1-[5-[4-[(2,4-Dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171091119

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCOC1.CCCCc1nc2c(N)nc3ccc(N4CCNCC4)cc3c2n1CCCCN(C)C.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1CCCCN(C)C.O=CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is QOJHJBVJAZVGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N7O4.C24H37N7.C4H8O.C2HF3O/c1-9-10-13-33-41-34-35(45(33)19-12-11-18-42(5)6)30-24-28(43-20-22-44(23-21-43)37(46)49-38(2,3)4)15-17-31(30)40-36(34)39-26-27-14-16-29(47-7)25-32(27)48-8;1-4-5-8-21-28-22-23(31(21)14-7-6-13-29(2)3)19-17-18(30-15-11-26-12-16-30)9-10-20(19)27-24(22)25;1-2-4-5-3-1;3-2(4,5)1-6/h14-17,24-25H,9-13,18-23,26H2,1-8H3,(H,39,40);9-10,17,26H,4-8,11-16H2,1-3H3,(H2,25,27);1-4H2;1H.
What are the key properties of 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?
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 has a molecular weight of 1267.64 g/mol, XLogP of 11.76, 23 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165056851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).