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

C40H41N3O6 — CID 15605353

IUPACcyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCCCN[C@H](C(=O)OC1CCCC1)c1ccccc1
InChIInChI=1S/C40H41N3O6/c1-46-36-26-33-34(41-24-22-35(33)48-32-20-18-30(19-21-32)43-39(44)29-14-6-3-7-15-29)27-37(36)47-25-11-10-23-42-38(28-12-4-2-5-13-28)40(45)49-31-16-8-9-17-31/h2-7,12-15,18-22,24,26-27,31,38,42H,8-11,16-17,23,25H2,1H3,(H,43,44)/t38-/m0/s1
InChIKeyFXEHFVTYKDWZSM-LHEWISCISA-N
MW659.78 g/mol
LogP8.26
Rot. Bonds15

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

cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate (PubChem CID 15605353) has the molecular formula C40H41N3O6 and a molecular weight of 659.78 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
PubChem CID15605353
Molecular FormulaC40H41N3O6
Molecular Weight659.78 g/mol
Exact Mass659.30
IUPAC Namecyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCCCN[C@H](C(=O)OC1CCCC1)c1ccccc1
InChIInChI=1S/C40H41N3O6/c1-46-36-26-33-34(41-24-22-35(33)48-32-20-18-30(19-21-32)43-39(44)29-14-6-3-7-15-29)27-37(36)47-25-11-10-23-42-38(28-12-4-2-5-13-28)40(45)49-31-16-8-9-17-31/h2-7,12-15,18-22,24,26-27,31,38,42H,8-11,16-17,23,25H2,1H3,(H,43,44)/t38-/m0/s1
InChIKeyFXEHFVTYKDWZSM-LHEWISCISA-N
XLogP8.26
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.78
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 143322373
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 cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate?
The IUPAC name of cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate (CID 15605353) is cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate.
What is the SMILES notation for cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate?
The canonical SMILES for cyclopentyl (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)OC1CCCC1)c1ccccc1.
What is the InChIKey of cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate?
The InChIKey is FXEHFVTYKDWZSM-LHEWISCISA-N. The full InChI is InChI=1S/C40H41N3O6/c1-46-36-26-33-34(41-24-22-35(33)48-32-20-18-30(19-21-32)43-39(44)29-14-6-3-7-15-29)27-37(36)47-25-11-10-23-42-38(28-12-4-2-5-13-28)40(45)49-31-16-8-9-17-31/h2-7,12-15,18-22,24,26-27,31,38,42H,8-11,16-17,23,25H2,1H3,(H,43,44)/t38-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate?
cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate has a molecular weight of 659.78 g/mol, XLogP of 8.26, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate is sourced from PubChem (CID 15605353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).