8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane

C77H115BrN14O8 — CID 164963346

IUPAC8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCNCC1.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCN(C)C.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1CCCCN(C)C
InChIInChI=1S/C38H55N7O4.C29H38BrN5O2.C9H18N2O2.CH4/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;1-6-7-10-26-33-27-28(35(26)16-9-8-15-34(2)3)23-17-21(30)12-14-24(23)32-29(27)31-19-20-11-13-22(36-4)18-25(20)37-5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h14-17,24-25H,9-13,18-23,26H2,1-8H3,(H,39,40);11-14,17-18H,6-10,15-16,19H2,1-5H3,(H,31,32);10H,4-7H2,1-3H3;1H4
InChIKeyCDCZEDMVSIBHHN-UHFFFAOYSA-N
MW1444.76 g/mol
LogP15.08
Rot. Bonds27

About 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane

8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane (PubChem CID 164963346) has the molecular formula C77H115BrN14O8 and a molecular weight of 1444.76 g/mol. Its IUPAC name is 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane.

Molecular Properties

Compound Name8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane
PubChem CID164963346
Molecular FormulaC77H115BrN14O8
Molecular Weight1444.76 g/mol
Exact Mass1442.82
IUPAC Name8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCNCC1.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCN(C)C.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1CCCCN(C)C
InChIInChI=1S/C38H55N7O4.C29H38BrN5O2.C9H18N2O2.CH4/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;1-6-7-10-26-33-27-28(35(26)16-9-8-15-34(2)3)23-17-21(30)12-14-24(23)32-29(27)31-19-20-11-13-22(36-4)18-25(20)37-5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h14-17,24-25H,9-13,18-23,26H2,1-8H3,(H,39,40);11-14,17-18H,6-10,15-16,19H2,1-5H3,(H,31,32);10H,4-7H2,1-3H3;1H4
InChIKeyCDCZEDMVSIBHHN-UHFFFAOYSA-N
XLogP15.08
TPSA203.23 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.76
LogP ≤ 515.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane with MolForge

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Related Compounds

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-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
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-[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
2-[(1S)-2-methylcyclopropyl]propan-2-yl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]imidazo[4,5-c]quinolin-1-yl]butyl]-N-methylcarbamate
CID 142457253
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
tert-butyl N-[4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-8-(4-methylpiperazin-1-yl)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 155128233
tert-butyl N-[4-[8-bromo-2-butyl-4-(2,4-dimethoxy-N-methylanilino)imidazo[4,5-c]quinolin-1-yl]butyl]carbamate
CID 155128324

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane?
The IUPAC name of 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane (CID 164963346) is 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane.
What is the SMILES notation for 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane?
The canonical SMILES for 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCNCC1.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(Br)cc3c2n1CCCCN(C)C.CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3c2n1CCCCN(C)C.
What is the InChIKey of 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane?
The InChIKey is CDCZEDMVSIBHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N7O4.C29H38BrN5O2.C9H18N2O2.CH4/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;1-6-7-10-26-33-27-28(35(26)16-9-8-15-34(2)3)23-17-21(30)12-14-24(23)32-29(27)31-19-20-11-13-22(36-4)18-25(20)37-5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h14-17,24-25H,9-13,18-23,26H2,1-8H3,(H,39,40);11-14,17-18H,6-10,15-16,19H2,1-5H3,(H,31,32);10H,4-7H2,1-3H3;1H4.
What are the key properties of 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane?
8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane has a molecular weight of 1444.76 g/mol, XLogP of 15.08, 27 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-butyl-N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-4-amine;tert-butyl 4-[2-butyl-4-[(2,4-dimethoxyphenyl)methylamino]-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane is sourced from PubChem (CID 164963346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).