benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate

C79H97N13O12 — CID 157479948

IUPACbenzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)nc(N)c1nc(CCCC)n(CC(C)O)c12.CCCCc1nc2c(N)nc3cc(C(=O)OCc4ccccc4)ccc3c2n1CC(C)O.CCCCc1nc2c(NC(=O)C3CCC(CN4C(=O)C=CC4=O)CC3)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C32H39N5O6.C25H28N4O3.C22H30N4O3/c1-5-6-7-24-34-27-28(37(24)18-32(2,3)42)22-13-12-21(31(41)43-4)16-23(22)33-29(27)35-30(40)20-10-8-19(9-11-20)17-36-25(38)14-15-26(36)39;1-3-4-10-21-28-22-23(29(21)14-16(2)30)19-12-11-18(13-20(19)27-24(22)26)25(31)32-15-17-8-6-5-7-9-17;1-4-6-8-18-25-19-20(26(18)13-14(3)27)16-10-9-15(12-17(16)24-21(19)23)22(28)29-11-7-5-2/h12-16,19-20,42H,5-11,17-18H2,1-4H3,(H,33,35,40);5-9,11-13,16,30H,3-4,10,14-15H2,1-2H3,(H2,26,27);9-10,12,14,27H,4-8,11,13H2,1-3H3,(H2,23,24)
InChIKeyBWAVGFDJNVHCHX-UHFFFAOYSA-N
MW1420.72 g/mol
LogP12.25
Rot. Bonds27

About benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate

benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 157479948) has the molecular formula C79H97N13O12 and a molecular weight of 1420.72 g/mol. Its IUPAC name is benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namebenzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID157479948
Molecular FormulaC79H97N13O12
Molecular Weight1420.72 g/mol
Exact Mass1419.74
IUPAC Namebenzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)nc(N)c1nc(CCCC)n(CC(C)O)c12.CCCCc1nc2c(N)nc3cc(C(=O)OCc4ccccc4)ccc3c2n1CC(C)O.CCCCc1nc2c(NC(=O)C3CCC(CN4C(=O)C=CC4=O)CC3)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C32H39N5O6.C25H28N4O3.C22H30N4O3/c1-5-6-7-24-34-27-28(37(24)18-32(2,3)42)22-13-12-21(31(41)43-4)16-23(22)33-29(27)35-30(40)20-10-8-19(9-11-20)17-36-25(38)14-15-26(36)39;1-3-4-10-21-28-22-23(29(21)14-16(2)30)19-12-11-18(13-20(19)27-24(22)26)25(31)32-15-17-8-6-5-7-9-17;1-4-6-8-18-25-19-20(26(18)13-14(3)27)16-10-9-15(12-17(16)24-21(19)23)22(28)29-11-7-5-2/h12-16,19-20,42H,5-11,17-18H2,1-4H3,(H,33,35,40);5-9,11-13,16,30H,3-4,10,14-15H2,1-2H3,(H2,26,27);9-10,12,14,27H,4-8,11,13H2,1-3H3,(H2,23,24)
InChIKeyBWAVGFDJNVHCHX-UHFFFAOYSA-N
XLogP12.25
TPSA350.24 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001420.72
LogP ≤ 512.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate with MolForge

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Related Compounds

4-Amino-2-butyl-1-(2-hydroxy-2-methylpropyl)-7-methoxycarbonyl-1H-imidazo[4,5-c]quinoline
CID 71284052
methyl 4-amino-2-butyl-1-[(2R)-2-hydroxypropyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 71292267
methyl 4-amino-2-butyl-1-[(2S)-2-hydroxypropyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 71292269
Methyl 4-amino-2-butyl-1-(2-hydroxyethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292276
methyl 4-amino-2-butyl-1-(2-hydroxypropyl)-1H-imidazo[4,5-c]quinoline-7-carboxylate
CID 71292278
Methyl 4-amino-2-benzyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292306
Methyl 4-amino-1-(2-hydroxy-2-methylpropyl)-2-pentylimidazo[4,5-c]quinoline-7-carboxylate
CID 71505363
Methyl 1-(2-acetyloxypropyl)-4-amino-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130290425
Methyl 4-amino-1-(2-hydroxy-2-methylpropyl)-2-methylimidazo[4,5-c]quinoline-7-carboxylate
CID 71292284
Methyl 4-amino-2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292294
Methyl 4-amino-1-(2-hydroxy-2-methylpropyl)-2-propylimidazo[4,5-c]quinoline-7-carboxylate
CID 71505730
Methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289819

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate (CID 157479948) is benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate is CCCCOC(=O)c1ccc2c(c1)nc(N)c1nc(CCCC)n(CC(C)O)c12.CCCCc1nc2c(N)nc3cc(C(=O)OCc4ccccc4)ccc3c2n1CC(C)O.CCCCc1nc2c(NC(=O)C3CCC(CN4C(=O)C=CC4=O)CC3)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O.
What is the InChIKey of benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is BWAVGFDJNVHCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6.C25H28N4O3.C22H30N4O3/c1-5-6-7-24-34-27-28(37(24)18-32(2,3)42)22-13-12-21(31(41)43-4)16-23(22)33-29(27)35-30(40)20-10-8-19(9-11-20)17-36-25(38)14-15-26(36)39;1-3-4-10-21-28-22-23(29(21)14-16(2)30)19-12-11-18(13-20(19)27-24(22)26)25(31)32-15-17-8-6-5-7-9-17;1-4-6-8-18-25-19-20(26(18)13-14(3)27)16-10-9-15(12-17(16)24-21(19)23)22(28)29-11-7-5-2/h12-16,19-20,42H,5-11,17-18H2,1-4H3,(H,33,35,40);5-9,11-13,16,30H,3-4,10,14-15H2,1-2H3,(H2,26,27);9-10,12,14,27H,4-8,11,13H2,1-3H3,(H2,23,24).
What are the key properties of benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 1420.72 g/mol, XLogP of 12.25, 27 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;butyl 4-amino-2-butyl-1-(2-hydroxypropyl)imidazo[4,5-c]quinoline-7-carboxylate;methyl 2-butyl-4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 157479948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).