N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C113H138BrN9O22 — CID 158670186

IUPACN-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC.C.C.C.CC1CCC(OC(=O)[C@H](CCBr)NC(=O)OC(C)(C)C)C1.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1O.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](N)C(=O)OC1CCC(C)C1.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCC(C)C1
InChIInChI=1S/C38H43N3O8.C33H35N3O6.C23H18N2O4.C15H26BrNO4.4CH4/c1-24-11-14-28(21-24)48-36(43)30(41-37(44)49-38(2,3)4)18-20-46-34-23-31-29(22-33(34)45-5)32(17-19-39-31)47-27-15-12-26(13-16-27)40-35(42)25-9-7-6-8-10-25;1-21-8-11-25(18-21)42-33(38)27(34)15-17-40-31-20-28-26(19-30(31)39-2)29(14-16-35-28)41-24-12-9-23(10-13-24)36-32(37)22-6-4-3-5-7-22;1-28-22-13-18-19(14-20(22)26)24-12-11-21(18)29-17-9-7-16(8-10-17)25-23(27)15-5-3-2-4-6-15;1-10-5-6-11(9-10)20-13(18)12(7-8-16)17-14(19)21-15(2,3)4;;;;/h6-10,12-13,15-17,19,22-24,28,30H,11,14,18,20-21H2,1-5H3,(H,40,42)(H,41,44);3-7,9-10,12-14,16,19-21,25,27H,8,11,15,17-18,34H2,1-2H3,(H,36,37);2-14,26H,1H3,(H,25,27);10-12H,5-9H2,1-4H3,(H,17,19);4*1H4/t24?,28?,30-;21?,25?,27-;;10?,11?,12-;;;;/m00.0..../s1
InChIKeyIDVUUEVJHVBJBI-LNTLNULISA-N
MW2054.29 g/mol
LogP24.73
Rot. Bonds33

About N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 158670186) has the molecular formula C113H138BrN9O22 and a molecular weight of 2054.29 g/mol. Its IUPAC name is N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound NameN-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID158670186
Molecular FormulaC113H138BrN9O22
Molecular Weight2054.29 g/mol
Exact Mass2051.91
IUPAC NameN-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC.C.C.C.CC1CCC(OC(=O)[C@H](CCBr)NC(=O)OC(C)(C)C)C1.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1O.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](N)C(=O)OC1CCC(C)C1.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCC(C)C1
InChIInChI=1S/C38H43N3O8.C33H35N3O6.C23H18N2O4.C15H26BrNO4.4CH4/c1-24-11-14-28(21-24)48-36(43)30(41-37(44)49-38(2,3)4)18-20-46-34-23-31-29(22-33(34)45-5)32(17-19-39-31)47-27-15-12-26(13-16-27)40-35(42)25-9-7-6-8-10-25;1-21-8-11-25(18-21)42-33(38)27(34)15-17-40-31-20-28-26(19-30(31)39-2)29(14-16-35-28)41-24-12-9-23(10-13-24)36-32(37)22-6-4-3-5-7-22;1-28-22-13-18-19(14-20(22)26)24-12-11-21(18)29-17-9-7-16(8-10-17)25-23(27)15-5-3-2-4-6-15;1-10-5-6-11(9-10)20-13(18)12(7-8-16)17-14(19)21-15(2,3)4;;;;/h6-10,12-13,15-17,19,22-24,28,30H,11,14,18,20-21H2,1-5H3,(H,40,42)(H,41,44);3-7,9-10,12-14,16,19-21,25,27H,8,11,15,17-18,34H2,1-2H3,(H,36,37);2-14,26H,1H3,(H,25,27);10-12H,5-9H2,1-4H3,(H,17,19);4*1H4/t24?,28?,30-;21?,25?,27-;;10?,11?,12-;;;;/m00.0..../s1
InChIKeyIDVUUEVJHVBJBI-LNTLNULISA-N
XLogP24.73
TPSA401.62 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002054.29
LogP ≤ 524.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

cyclopentyl 4-[(2S)-2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 67265089
cyclopentyl 2-amino-4-[4-(4-benzamidoanilino)-6-methoxyquinolin-7-yl]oxybutanoate
CID 67265173
2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265246
cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate
CID 15605215
2-amino-4-[4-(4-benzamido-2-methoxyphenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265062
cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 15605353
cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 143322373
2-amino-4-[4-[4-(2-anilino-2-oxoethyl)phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;ethane
CID 143322288
cyclopentyl 2-amino-4-[4-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenoxy]-6-methoxyquinolin-7-yl]oxybutanoate
CID 67264730
2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid
CID 67264759
N-[6-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxynaphthalen-2-yl]benzamide;ethane;molecular hydrogen
CID 143083731
ethyl 2-benzamido-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetate
CID 139803936

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 158670186) is N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C.C.C.C.CC1CCC(OC(=O)[C@H](CCBr)NC(=O)OC(C)(C)C)C1.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1O.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](N)C(=O)OC1CCC(C)C1.COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1CCC(C)C1.
What is the InChIKey of N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is IDVUUEVJHVBJBI-LNTLNULISA-N. The full InChI is InChI=1S/C38H43N3O8.C33H35N3O6.C23H18N2O4.C15H26BrNO4.4CH4/c1-24-11-14-28(21-24)48-36(43)30(41-37(44)49-38(2,3)4)18-20-46-34-23-31-29(22-33(34)45-5)32(17-19-39-31)47-27-15-12-26(13-16-27)40-35(42)25-9-7-6-8-10-25;1-21-8-11-25(18-21)42-33(38)27(34)15-17-40-31-20-28-26(19-30(31)39-2)29(14-16-35-28)41-24-12-9-23(10-13-24)36-32(37)22-6-4-3-5-7-22;1-28-22-13-18-19(14-20(22)26)24-12-11-21(18)29-17-9-7-16(8-10-17)25-23(27)15-5-3-2-4-6-15;1-10-5-6-11(9-10)20-13(18)12(7-8-16)17-14(19)21-15(2,3)4;;;;/h6-10,12-13,15-17,19,22-24,28,30H,11,14,18,20-21H2,1-5H3,(H,40,42)(H,41,44);3-7,9-10,12-14,16,19-21,25,27H,8,11,15,17-18,34H2,1-2H3,(H,36,37);2-14,26H,1H3,(H,25,27);10-12H,5-9H2,1-4H3,(H,17,19);4*1H4/t24?,28?,30-;21?,25?,27-;;10?,11?,12-;;;;/m00.0..../s1.
What are the key properties of N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 2054.29 g/mol, XLogP of 24.73, 33 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxyphenyl]benzamide;methane;(3-methylcyclopentyl) (2S)-2-amino-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutanoate;(3-methylcyclopentyl) (2S)-4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(3-methylcyclopentyl) (2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 158670186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).