cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate

C39H39N3O6 — CID 15605215

IUPACcyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCCN[C@H](C(=O)OC1CCCC1)c1ccccc1
InChIInChI=1S/C39H39N3O6/c1-45-35-25-32-33(40-23-21-34(32)47-31-19-17-29(18-20-31)42-38(43)28-13-6-3-7-14-28)26-36(35)46-24-10-22-41-37(27-11-4-2-5-12-27)39(44)48-30-15-8-9-16-30/h2-7,11-14,17-21,23,25-26,30,37,41H,8-10,15-16,22,24H2,1H3,(H,42,43)/t37-/m0/s1
InChIKeyJLQHNOJGXOWGRA-QNGWXLTQSA-N
MW645.76 g/mol
LogP7.87
Rot. Bonds14

About cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate

cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate (PubChem CID 15605215) has the molecular formula C39H39N3O6 and a molecular weight of 645.76 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate
PubChem CID15605215
Molecular FormulaC39H39N3O6
Molecular Weight645.76 g/mol
Exact Mass645.28
IUPAC Namecyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCCN[C@H](C(=O)OC1CCCC1)c1ccccc1
InChIInChI=1S/C39H39N3O6/c1-45-35-25-32-33(40-23-21-34(32)47-31-19-17-29(18-20-31)42-38(43)28-13-6-3-7-14-28)26-36(35)46-24-10-22-41-37(27-11-4-2-5-12-27)39(44)48-30-15-8-9-16-30/h2-7,11-14,17-21,23,25-26,30,37,41H,8-10,15-16,22,24H2,1H3,(H,42,43)/t37-/m0/s1
InChIKeyJLQHNOJGXOWGRA-QNGWXLTQSA-N
XLogP7.87
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 57.87
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-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-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
cyclohexyl (2S)-2-[4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxybutylamino]-2-phenylacetate
CID 143322373
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-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate?
The IUPAC name of cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate (CID 15605215) is cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate.
What is the SMILES notation for cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate?
The canonical SMILES for cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate is COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCCN[C@H](C(=O)OC1CCCC1)c1ccccc1.
What is the InChIKey of cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate?
The InChIKey is JLQHNOJGXOWGRA-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H39N3O6/c1-45-35-25-32-33(40-23-21-34(32)47-31-19-17-29(18-20-31)42-38(43)28-13-6-3-7-14-28)26-36(35)46-24-10-22-41-37(27-11-4-2-5-12-27)39(44)48-30-15-8-9-16-30/h2-7,11-14,17-21,23,25-26,30,37,41H,8-10,15-16,22,24H2,1H3,(H,42,43)/t37-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate?
cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate has a molecular weight of 645.76 g/mol, XLogP of 7.87, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[3-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxypropylamino]-2-phenylacetate is sourced from PubChem (CID 15605215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).