ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate

C31H27N5O4S — CID 23296479

IUPACethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2c(C)cc(CNc3ccc(C#N)cc3)nc2c1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C31H27N5O4S/c1-3-40-30(37)20-36(41(38,39)29-8-4-6-23-7-5-15-33-31(23)29)26-13-14-27-21(2)16-25(35-28(27)17-26)19-34-24-11-9-22(18-32)10-12-24/h4-17,34H,3,19-20H2,1-2H3
InChIKeyCXFBXNIHSXBXMT-UHFFFAOYSA-N
MW565.66 g/mol
LogP5.33
Rot. Bonds9

About ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate

ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 23296479) has the molecular formula C31H27N5O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
PubChem CID23296479
Molecular FormulaC31H27N5O4S
Molecular Weight565.66 g/mol
Exact Mass565.18
IUPAC Nameethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2c(C)cc(CNc3ccc(C#N)cc3)nc2c1)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C31H27N5O4S/c1-3-40-30(37)20-36(41(38,39)29-8-4-6-23-7-5-15-33-31(23)29)26-13-14-27-21(2)16-25(35-28(27)17-26)19-34-24-11-9-22(18-32)10-12-24/h4-17,34H,3,19-20H2,1-2H3
InChIKeyCXFBXNIHSXBXMT-UHFFFAOYSA-N
XLogP5.33
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate (CID 23296479) is ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate is CCOC(=O)CN(c1ccc2c(C)cc(CNc3ccc(C#N)cc3)nc2c1)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
The InChIKey is CXFBXNIHSXBXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4S/c1-3-40-30(37)20-36(41(38,39)29-8-4-6-23-7-5-15-33-31(23)29)26-13-14-27-21(2)16-25(35-28(27)17-26)19-34-24-11-9-22(18-32)10-12-24/h4-17,34H,3,19-20H2,1-2H3.
What are the key properties of ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 565.66 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 23296479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).