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

C31H30N6O4S — CID 23296492

IUPACethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1
InChIInChI=1S/C31H30N6O4S/c1-3-41-29(38)19-37(42(39,40)28-8-4-6-21-7-5-15-34-30(21)28)25-13-14-26-20(2)16-24(36-27(26)17-25)18-35-23-11-9-22(10-12-23)31(32)33/h4-17,35H,3,18-19H2,1-2H3,(H3,32,33)
InChIKeyMMKUQYTXSJHXPH-UHFFFAOYSA-N
MW582.69 g/mol
LogP4.75
Rot. Bonds10

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

ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 23296492) has the molecular formula C31H30N6O4S and a molecular weight of 582.69 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
PubChem CID23296492
Molecular FormulaC31H30N6O4S
Molecular Weight582.69 g/mol
Exact Mass582.20
IUPAC Nameethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
SMILES[H]/N=C(\N)c1ccc(NCc2cc(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1
InChIInChI=1S/C31H30N6O4S/c1-3-41-29(38)19-37(42(39,40)28-8-4-6-21-7-5-15-34-30(21)28)25-13-14-26-20(2)16-24(36-27(26)17-25)18-35-23-11-9-22(10-12-23)31(32)33/h4-17,35H,3,18-19H2,1-2H3,(H3,32,33)
InChIKeyMMKUQYTXSJHXPH-UHFFFAOYSA-N
XLogP4.75
TPSA151.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(4-cyanoanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
CID 23296479
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
CID 70077183
2-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 23302333
methyl 2-[[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
CID 54310497
ethyl 4-amino-2-[[2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetyl]amino]-4-oxobutanoate
CID 23302851
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302796
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302565
ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 173251410
methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912389
ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912409
ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate
CID 23296403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate (CID 23296492) is ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate is [H]/N=C(\N)c1ccc(NCc2cc(C)c3ccc(N(CC(=O)OCC)S(=O)(=O)c4cccc5cccnc45)cc3n2)cc1.
What is the InChIKey of ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
The InChIKey is MMKUQYTXSJHXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4S/c1-3-41-29(38)19-37(42(39,40)28-8-4-6-21-7-5-15-34-30(21)28)25-13-14-26-20(2)16-24(36-27(26)17-25)18-35-23-11-9-22(10-12-23)31(32)33/h4-17,35H,3,18-19H2,1-2H3,(H3,32,33).
What are the key properties of ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate?
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 582.69 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 23296492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).