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

C37H43Cl2N9O5S — CID 23302289

IUPAC4-[[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
SMILESCl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)N4CCN(CC(=O)N5CCOCC5)CC4)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1
InChIInChI=1S/C37H41N9O5S.2ClH/c1-42-31-12-11-29(23-30(31)41-33(42)22-26-7-9-28(10-8-26)37(38)39)46(52(49,50)32-6-2-4-27-5-3-13-40-36(27)32)25-35(48)44-16-14-43(15-17-44)24-34(47)45-18-20-51-21-19-45;;/h2-13,23H,14-22,24-25H2,1H3,(H3,38,39);2*1H
InChIKeyMIANJCIXKGQTDY-UHFFFAOYSA-N
MW796.78 g/mol
LogP3.04
Rot. Bonds10

About 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

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 (PubChem CID 23302289) has the molecular formula C37H43Cl2N9O5S and a molecular weight of 796.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID23302289
Molecular FormulaC37H43Cl2N9O5S
Molecular Weight796.78 g/mol
Exact Mass795.25
IUPAC Name4-[[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
SMILESCl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)N4CCN(CC(=O)N5CCOCC5)CC4)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1
InChIInChI=1S/C37H41N9O5S.2ClH/c1-42-31-12-11-29(23-30(31)41-33(42)22-26-7-9-28(10-8-26)37(38)39)46(52(49,50)32-6-2-4-27-5-3-13-40-36(27)32)25-35(48)44-16-14-43(15-17-44)24-34(47)45-18-20-51-21-19-45;;/h2-13,23H,14-22,24-25H2,1H3,(H3,38,39);2*1H
InChIKeyMIANJCIXKGQTDY-UHFFFAOYSA-N
XLogP3.04
TPSA171.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.78
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302796
2-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylindol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 23302565
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-carbamimidoylanilino)-1-methylbenzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 23302333
2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
CID 21250149
2-[benzenesulfonyl-[2-[(4-carbamimidoylphenyl)methyl]-1-(2-morpholin-4-ylethyl)benzimidazol-5-yl]amino]acetic acid;dihydrochloride
CID 23302903
2-[(4-carbamimidoylphenyl)methyl]-N,1-dimethyl-N-pyridin-3-ylbenzimidazole-5-carboxamide;hydrochloride
CID 23302227
2-[[3-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-methylindol-6-yl]-quinolin-8-ylsulfonylamino]acetic acid
CID 54026175
methyl 2-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912389
4-[[1-methyl-5-(quinolin-8-ylsulfonylamino)indol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302532
ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912409
4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 158568271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)N4CCN(CC(=O)N5CCOCC5)CC4)S(=O)(=O)c4cccc5cccnc45)ccc3n2C)cc1.
What is the InChIKey of 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?
The InChIKey is MIANJCIXKGQTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N9O5S.2ClH/c1-42-31-12-11-29(23-30(31)41-33(42)22-26-7-9-28(10-8-26)37(38)39)46(52(49,50)32-6-2-4-27-5-3-13-40-36(27)32)25-35(48)44-16-14-43(15-17-44)24-34(47)45-18-20-51-21-19-45;;/h2-13,23H,14-22,24-25H2,1H3,(H3,38,39);2*1H.
What are the key properties of 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?
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 has a molecular weight of 796.78 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23302289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).