cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate

C41H43N3O6 — CID 143322373

IUPACcyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCCCN[C@H](C(=O)OC1CCCCC1)c1ccccc1
InChIInChI=1S/C41H43N3O6/c1-47-37-27-34-35(42-25-23-36(34)49-33-21-19-31(20-22-33)44-40(45)30-15-7-3-8-16-30)28-38(37)48-26-12-11-24-43-39(29-13-5-2-6-14-29)41(46)50-32-17-9-4-10-18-32/h2-3,5-8,13-16,19-23,25,27-28,32,39,43H,4,9-12,17-18,24,26H2,1H3,(H,44,45)/t39-/m0/s1
InChIKeyJIWSDQPYMHLLRR-KDXMTYKHSA-N
MW673.81 g/mol
LogP8.65
Rot. Bonds15

About cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate

cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate (PubChem CID 143322373) has the molecular formula C41H43N3O6 and a molecular weight of 673.81 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
PubChem CID143322373
Molecular FormulaC41H43N3O6
Molecular Weight673.81 g/mol
Exact Mass673.32
IUPAC Namecyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCCCN[C@H](C(=O)OC1CCCCC1)c1ccccc1
InChIInChI=1S/C41H43N3O6/c1-47-37-27-34-35(42-25-23-36(34)49-33-21-19-31(20-22-33)44-40(45)30-15-7-3-8-16-30)28-38(37)48-26-12-11-24-43-39(29-13-5-2-6-14-29)41(46)50-32-17-9-4-10-18-32/h2-3,5-8,13-16,19-23,25,27-28,32,39,43H,4,9-12,17-18,24,26H2,1H3,(H,44,45)/t39-/m0/s1
InChIKeyJIWSDQPYMHLLRR-KDXMTYKHSA-N
XLogP8.65
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate with MolForge

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Related Compounds

cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 15605353
cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate
CID 15605215
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 4-[(2S)-2-[[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxymethyl]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 67265089
ethyl 2-benzamido-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetate
CID 139803936
cyclopentyl 2-amino-4-[4-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenoxy]-6-methoxyquinolin-7-yl]oxybutanoate
CID 67264730
2-amino-4-[4-(4-benzamido-2-methoxyphenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265062
methyl 4-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]benzoate
CID 22132633
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]pyridine-3-carboxamide
CID 22132777
N-[6-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxynaphthalen-2-yl]benzamide;ethane;molecular hydrogen
CID 143083731
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate?
The IUPAC name of cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate (CID 143322373) is cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate.
What is the SMILES notation for cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate?
The canonical SMILES for cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate is COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCCCN[C@H](C(=O)OC1CCCCC1)c1ccccc1.
What is the InChIKey of cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate?
The InChIKey is JIWSDQPYMHLLRR-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H43N3O6/c1-47-37-27-34-35(42-25-23-36(34)49-33-21-19-31(20-22-33)44-40(45)30-15-7-3-8-16-30)28-38(37)48-26-12-11-24-43-39(29-13-5-2-6-14-29)41(46)50-32-17-9-4-10-18-32/h2-3,5-8,13-16,19-23,25,27-28,32,39,43H,4,9-12,17-18,24,26H2,1H3,(H,44,45)/t39-/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate?
cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate has a molecular weight of 673.81 g/mol, XLogP of 8.65, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate is sourced from PubChem (CID 143322373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).