1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C39H43N3O8 — CID 67264997

IUPAC1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCC(NC(=O)OC(C)(C)C)C(=O)OC12CCC(CC1)C2
InChIInChI=1S/C39H43N3O8/c1-38(2,3)50-37(45)42-30(36(44)49-39-18-14-25(24-39)15-19-39)17-21-47-34-23-31-29(22-33(34)46-4)32(16-20-40-31)48-28-12-10-27(11-13-28)41-35(43)26-8-6-5-7-9-26/h5-13,16,20,22-23,25,30H,14-15,17-19,21,24H2,1-4H3,(H,41,43)(H,42,45)
InChIKeyJATRDOBOOWGDHP-UHFFFAOYSA-N
MW681.79 g/mol
LogP7.83
Rot. Bonds12

About 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 67264997) has the molecular formula C39H43N3O8 and a molecular weight of 681.79 g/mol. Its IUPAC name is 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID67264997
Molecular FormulaC39H43N3O8
Molecular Weight681.79 g/mol
Exact Mass681.31
IUPAC Name1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCC(NC(=O)OC(C)(C)C)C(=O)OC12CCC(CC1)C2
InChIInChI=1S/C39H43N3O8/c1-38(2,3)50-37(45)42-30(36(44)49-39-18-14-25(24-39)15-19-39)17-21-47-34-23-31-29(22-33(34)46-4)32(16-20-40-31)48-28-12-10-27(11-13-28)41-35(43)26-8-6-5-7-9-26/h5-13,16,20,22-23,25,30H,14-15,17-19,21,24H2,1-4H3,(H,41,43)(H,42,45)
InChIKeyJATRDOBOOWGDHP-UHFFFAOYSA-N
XLogP7.83
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 67264997) is 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1cc2c(Oc3ccc(NC(=O)c4ccccc4)cc3)ccnc2cc1OCCC(NC(=O)OC(C)(C)C)C(=O)OC12CCC(CC1)C2.
What is the InChIKey of 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JATRDOBOOWGDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O8/c1-38(2,3)50-37(45)42-30(36(44)49-39-18-14-25(24-39)15-19-39)17-21-47-34-23-31-29(22-33(34)46-4)32(16-20-40-31)48-28-12-10-27(11-13-28)41-35(43)26-8-6-5-7-9-26/h5-13,16,20,22-23,25,30H,14-15,17-19,21,24H2,1-4H3,(H,41,43)(H,42,45).
What are the key properties of 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 681.79 g/mol, XLogP of 7.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.2.1]heptanyl 4-[4-(4-benzamidophenoxy)-6-methoxyquinolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 67264997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).