methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate

C32H30N6O7S — CID 139912389

IUPACmethyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(Cc2nc3cc(N(CC(=O)OC)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1
InChIInChI=1S/C32H30N6O7S/c1-4-45-32(41)36-30(33)22-12-10-20(11-13-22)17-25-31(40)37(2)26-15-14-23(18-24(26)35-25)38(19-28(39)44-3)46(42,43)27-9-5-7-21-8-6-16-34-29(21)27/h5-16,18H,4,17,19H2,1-3H3,(H2,33,36,41)
InChIKeyAMNIRBVTYTZPTC-UHFFFAOYSA-N
MW642.69 g/mol
LogP3.51
Rot. Bonds9

About methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate

methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 139912389) has the molecular formula C32H30N6O7S and a molecular weight of 642.69 g/mol. Its IUPAC name is methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
PubChem CID139912389
Molecular FormulaC32H30N6O7S
Molecular Weight642.69 g/mol
Exact Mass642.19
IUPAC Namemethyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
SMILES[H]/N=C(\NC(=O)OCC)c1ccc(Cc2nc3cc(N(CC(=O)OC)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1
InChIInChI=1S/C32H30N6O7S/c1-4-45-32(41)36-30(33)22-12-10-20(11-13-22)17-25-31(40)37(2)26-15-14-23(18-24(26)35-25)38(19-28(39)44-3)46(42,43)27-9-5-7-21-8-6-16-34-29(21)27/h5-16,18H,4,17,19H2,1-3H3,(H2,33,36,41)
InChIKeyAMNIRBVTYTZPTC-UHFFFAOYSA-N
XLogP3.51
TPSA173.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912409
2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 21250149
ethyl 2-[[3-[3-[4-(N-methoxycarbonylcarbamimidoyl)phenyl]propanoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 173251410
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-[[2-(4-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 23302333
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302565
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
CID 23296492
4-[[1-methyl-5-[[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethyl]-quinolin-8-ylsulfonylamino]benzimidazol-2-yl]methyl]benzenecarboximidamide;dihydrochloride
CID 23302289
ethyl 2-[[2-[2-(4-aminophenyl)ethyl]-1-cyclopropylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
CID 150841143
methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate
CID 173270194

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
The IUPAC name of methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate (CID 139912389) is methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
The canonical SMILES for methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate is [H]/N=C(\NC(=O)OCC)c1ccc(Cc2nc3cc(N(CC(=O)OC)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)cc1.
What is the InChIKey of methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
The InChIKey is AMNIRBVTYTZPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O7S/c1-4-45-32(41)36-30(33)22-12-10-20(11-13-22)17-25-31(40)37(2)26-15-14-23(18-24(26)35-25)38(19-28(39)44-3)46(42,43)27-9-5-7-21-8-6-16-34-29(21)27/h5-16,18H,4,17,19H2,1-3H3,(H2,33,36,41).
What are the key properties of methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate?
methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 642.69 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 139912389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).